Dear Venkatesan Ragavendran;

to calculate the thermodynamic properties of a molecule, you must  to achieve the  ab initio or DFT calculation  by G09 or G03 (Gaussian). Good luck my freind

Dear Dguigui Khalid,

Thanks for your reply. I am doing DFT calculation often and from that we are getting only the thermodynamic properties for room temperature. How to calculate the same for different temperatures. Kindly help me in this regard.

Dear Ragaven!

I agreed with Dauigui answer, our literature shows that many of the Computational Researchers are using Gaussian program for molecular simulation. I believe Gaussian will provides the suitable results for your molecule. Using the following keyword you can vary the temperature(s)

# xxx/yyy TEMP=1000

wh, xxx - method; yyy-basis set

We can also calculate the thermodynamic parameters from Gaussian output file through NIST online server. Kindly check the below link

http://www.nist.gov/mml/csd/informatics_research/thermochemistry_cgi.cfm

I hope this may HELP

Dear manimaran,

Thank you very much for your kind support. The keyword you provided is much usefull and I can use it for my calculations.

Thank you

Dear Venkatesan Ragavendran,

If the molecule is RNA or DNA, you can use Mfold or MC-Fold to calculate its themodynamic properties. 

Please, can you identify the type  of molecule. There are many calculations to estimate thermodynamic properties. Please, tell me. 

Dear all,

Thank you very much for your answers and time spent for me.

Regards,

V.Ragavendran

Dear Rana,

My molecule is of organic type.

This depends on the molecule and the property. The energy of a single molecule (to provide the heat of formation in the gas state) can be calculated well even with low-level quantum mechanical software – unless you have many conformations, of course. The entropy of a single molecule requires the prediction of the complete vibrational spectrum, and that can turn out difficult. The prediction of condensed-phase properties requires the computation of intermolecular force fields, and that requires methods like MP2 and CCSD at least and is computationally very expensive. 

Entropy: A concept that is not a physical quantity

https://www.researchgate.net/publication/230554936_Entropy_A_concept_that_is_not_a_physical_quantity

Nice sir, Can anyone given the link.