Research Article
Molecular Modeling and Spectroscopic Studies of Benzothiazole
Table 7
The calculated thermodynamical parameter of benzothiazole.
| Basis Set | HF/6-31G | HF/6-311G | HF/6-311++G (d, p) | B3LYP/6-311++G (d, p) |
| Zero point energy (Kcal/Mol) | 66.93709 | 66.140 | 65.51671 | 61.63 | Rotational constant | 2.93435 | 2.93435 | 2.93435 | 2.93435 | Rotational temperature | 0.14083 | 0.14083 | 0.14083 | 0.14083 | Energy | | | | | Translational | 0.889 | 0.889 | 0.889 | 0.889 | Rotational | 0.889 | 0.889 | 0.889 | 0.889 | Vibrational | 68.158 | 68.168 | 67.551 | 64.058 | Total | 70.689 | 69.988 | 69.329 | 65.836 | Specific heat | | | | | Translational | 2.981 | 2.981 | 2.981 | 2.981 | Rotational | 2.981 | 2.981 | 2.981 | 2.981 | Vibrational | 17.963 | 17.973 | 18.512 | 15.283 | Total | 23.627 | 23.935 | 20.895 | 21.245 | Entropy | | | | | Translational | 40.613 | 40.613 | 40.613 | 40.613 | Rotational | 28.903 | 28.903 | 28.903 | 28.903 | Vibrational | 10.154 | 10.167 | 10.040 | 12.445 | Total | 79.436 | 79.683 | 79.556 | 81.961 | Dipole moment | 2.0974 | 2.0507 | 1.6331 | 1.4713 |
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