Electron Charge Density Distribution from X-Ray Diffraction Study of the 4-Methoxybenzenecarbothioamide Compound

Table 4

Net charges (q) in the different atoms of the title compound.

Atoms	q
	Experimental	Ab initio	Semiempirical
S1	−0.332	−0.250	−0.223
O1	−0.124	−0.243	−0.207
N1	−0.004	−0.026	−0.035
C6	0.026	−0.038	−0.166
C3	−0.020	−0.079	−0.077
C5	0.022	0.025	−0.146
C2	0.084	−0.098	0.102
C1	−0.002	−0.026	−0.212
C8	0.138	−0.037	−0.078
C7	−0.019	−0.053	0.077
C4	0.026	0.134	−0.036
H1A	0.017	0.207	0.221
H1B	0.017	0.213	0.243
H3	0.019	0.070	0.135
H4	0.047	0.060	0.133
H6	0.053	0.076	0.163
H7	0.019	0.063	0.144
H8A	0.104	0.075	0.109
H8B	0.104	0.066	0.077
H8C	0.104	0.062	0.075