Normal Modes, Molecular Orbitals and Thermochemical Analyses of 2,4 and 3,4 Dichloro Substituted Phenyl-N-(1,3-thiazol-2-yl)acetamides: DFT Study and FTIR Spectra

Table 3

Total energy and various thermodynamic parameters for title molecules calculated at B3LYP/6-31+G(d,p) level.

Parameters	2-(2,4-Dichlorophenyl)-N-(1,3-thiazol-2-yl)acetamide	2-(3,4-Dichlorophenyl)-N-(1,3-thiazol-2-yl)acetamide
Electronic energy (Hartree)	−1927.348	−1927.345
ZPE (kcal/mol)	108.137	108.118
Thermal energy (kcal/mol)	117.690	117.696
Thermal enthalpy (kcal/mol)	118.281	118.287
Thermal free energy (kcal/mol)	79.187	78.675
Constant volume heat capacity (cal/mol-K)	56.509	56.438
Entropy (cal/mol-K)	131.123	132.861