Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

Table 5

Calculated Mullikan’s charges for B3LYP/6-311G.

Atoms	B3LYP/6-311G
C1	−0.508
H1A	0.168
H1B	0.187
H1C	0.177
C2	−0.190
H2	0.218
C3	−0.512
H3A	0.166
H3B	0.161
H3C	0.181
C4	−0.161
H4A	0.164
H4B	0.238
N1	−0.660
HI	0.314
C5	0.279
S1	−0.163
N2	−0.664
H2(N)	0.309
C6	−0.111
H6A	0.225
H6B	0.219
C7	−0.291
H7	0.194
C8	−0.486
H8A	0.186
H8B	0.157
H8C	0.188
C9	−0.492
H9A	0.180
H9B	0.183
H9C	0.155