Journal of Theoretical Chemistry

Research Article

Structural, Electronic, and Vibrational Properties of Isoniazid and Its Derivative N-Cyclopentylidenepyridine-4-carbohydrazide: A Quantum Chemical Study

Table 10

Calculated thermodynamic properties of isoniazid and N-cyclopentylidenepyridine-4-carbohydrazide (CPPC) by (B3LYP)/LANL2DZ and 6-311 G (d, p) methods.
  (thermal) (k cal mol−1)CV (cal K−1 mol−1) (cal K−1 mol−1)
 IsoCPPCIsoCPPCIsoCPPC
Total89.150152.97132.16149.60092.375116.973
(88.749)(151.836)(32.206)(50.109)(92.452)(117.377)
Translational0.8890.8892.9812.98140.65841.830
(0.889)(0.889)(2.981)(2.981)(40.658)(41.830)
Rotational0.8890.8892.9812.98129.57732.607
(0.889)(0.889)(2.981)(2.981)(29.490)(32.545)
Vibrational87.373151.19426.19943.63822.14142.537
(86.972)(150.059)(26.244)(44.147)(22.304)(43.002)