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 (𝐸)
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 (𝐶𝑣)
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 (𝑆)
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