Molecular Modeling and Spectroscopic Studies of Benzothiazole

Table 8

Mulliken atomic charges of benzothiazole.

Atoms	HF/6-31G	HF/6-311G	HF/6-311++G (d, p)	B3LYP/6-311++G (d,p)
S1	0.494254	0.283343	−0.428958	−0.305656
C2	−0.223616	−0.09723	−0.1285	−0.174194
N3	−0.43924	−0.377701	0.038389	0.055788
C4	0.177233	0.264898	−0.932014	−0.938592
C5	−0.403325	−0.453121	1.000645	0.984567
C6	−0.120432	−0.09318	−0.43895	−0.437759
C7	−0.221659	−0.167237	−0.377287	−0.307896
C8	−0.184873	−0.165775	−0.246147	−0.081338
C9	−0.19687	−0.144593	0.313292	0.218011
H10	0.242781	0.218665	0.275732	0.255925
H11	0.235255	0.192916	0.244504	0.193902
H12	0.209181	0.176608	0.217394	0.172514
H13	0.207899	0.178898	0.216713	0.174776
H14	0.223413	0.18351	0.245187	0.189952