Theoretical thermodynamic study of Pyrazole in the gas phase at the different temperatures

Subject Areas : Journal of Physical & Theoretical Chemistry

1 - -

Received: 2014-04-25 Accepted : 2014-04-25 Published : 2013-04-01

Keywords: Pyrazole, B3LYP-calculations, Thermodynamic functions,

Abstract :

The thermodynamic functions such as enthalpy (H), Gibbs free energy (G) and entropy (S) ofPyrazole was theoretically studied at 5 different temperatures 25, 30, 35, 40 and 45°C by usingGussian o3, software. First, the structural optimization of isolated Pyrazole was done in the gas phaseby appling the Density Functional Theory (B3LYP) level with 3-21G, 6-31G and 6-31+G(d) basissets. Moreover, vibrational frequencies were calculated in gas phase on the optimized geometries atthe same level of theory to obtain enthalpy, Gibbs free energy and entropy at 5 differenttemperatures.Finally the temperature effects on the thermodynamic functions were discussed.

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Theoretical thermodynamic study of Pyrazole in the gas phase at the different temperatures