Table 6.
Total electronic energy (Eelec), Zero vibrational point energy (ZPVE), Gibbs free energy (G), Thermal energy (E), Entropy (S), Enthalpy (H), constant volume calorific capacity (Cv), of the molecules C10H8S8 (ET), C7B3H5S8 and C8B2H6S8 obtained using Hartree-Fock, B3LYP and wB97XD with CC-pVDZ basis set at T = 298.15K.
| Molecules parameters |
|
|
|
||||||
|---|---|---|---|---|---|---|---|---|---|
| B3LYP | wB97XD | RHF | B3LYP | wB97XD | RHF | B3LYP | wB97XD | RHF | |
| Eelec(a.u) | -3571.49 | -3571.24 | -3563.51 | -3529.998 | -3529.738 | -3522.28 | -3543.82 | -3543.56 | -3536.01 |
| ZPVE(kcal/mol) | 99.09 | 101.42 | 107.66 | 71.106 | 72.641 | 76.889 | 80.746 | 82.512 | 87.511 |
| Eo(kcal/mol) x103 | -2241.05 | -2240.874 | -2236.03 | -2215.035 | -2214.371 | -2210.19 | -2223.703 | -2223.538 | -2218.798 |
| E(kcal/mol) x103 | -2241.04 | -2240.872 | -2236.02 | -2215.024 | -2214.859 | -2210.17 | -2223.691 | -2223.526 | -2218.787 |
| H(kcal/mol) x103 | -2241.04 | -2240.871 | -2236.02 | -2215.023 | -2214.859 | -2210.178 | -2223.690 | -2223.435 | -2218.789 |
| G(kcal/mol) x103 | -2241.08 | -2240.915 | -2236.06 | -2215.067 | -2214.902 | -2210.22 | -2223.734 | -2223.569 | -2218.829 |
| Ethermal(kcal/mol) | 111.11 | 113.122 | 118.87 | 83.028 | 84.366 | 88.127 | 92.643 | 94.212 | 98.704 |
| Cv(cal/mol.k1) | 69.38 | 67.718 | 64.68 | 69.38 | 68.15 | 65.44 | 69.132 | 67.774 | 64.952 |
| S(cal/mol.k1) | 148.47 | 145.81 | 144.18 | 146.32 | 145.22 | 142.03 | 146.930 | 146.69 | 143.047 |