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. 2013 Jul 8;18(7):8063–8082. doi: 10.3390/molecules18078063

Table 6.

Net atomic charges fitted to the B97D/aug-cc-pv(t+d)z molecular electrostatic potential by means of the CHELPG procedure ^a.

	Gas						CHCl₃			CH₃CN
	X	Y				DM	X	Y	DM	X	Y	DM
CH₃C(O)OCH₃
cis	−0.55		−0.40			1.87	−0.61	−0.41	2.33	−0.63	−0.42	2.53
trans	−0.55		−0.39			4.43	−0.63	−0.43	5.52	−0.66	−0.44	5.99
CH₃C(O)SCH₃
cis	−0.45	−0.25				1.30	−0.51	−0.26	1.71	−0.53	−0.26	1.93
trans	−0.45	−0.19				4.16	−0.52	−0.23	5.25	−0.55	−0.25	5.74
CH₃C(S)OCH₃
cis	−0.32	−0.29				2.32	−0.39	−0.30	3.07	−0.42	−0.30	3.41
trans	−0.33	−0.35				4.67	−0.43	−0.38	6.15	−0.47	−0.39	6.80
CH₃C(S)SCH₃
cis	−0.28			−0.16		2.01	−0.35	−0.15	2.84	−0.39	−0.13	3.27
trans	−0.26			−0.15		4.35	−0.35	−0.17	5.85	−0.40	−0.17	6.55
Furan-2OCH₃
OCOC = 45–54°	−0.14			−0.37		1.13	−0.15	−0.41	1.35	−0.16	−0.43	1.49
OCOC = 180°	−0.19			−0.36		1.94	−0.21	−0.39	2.40	−0.23	−0.40	2.62
Furan-2SCH₃
OCSC = 69–76°	−0.17			−0.25		1.56	−0.20	−0.30	2.04	−0.21	−0.33	2.29
OCSC = 180°	−0.13			−0.17		1.95	−0.15	−0.21	2.50	−0.17	−0.23	2.77
Thiophene-2OCH₃
SCOC = 0–6°	−0.04			−0.31		1.11	−0.05	−0.34	1.30	−0.04	−0.35	1.37
SCOC = 180°	−0.03			−0.26		1.85	−0.05	−0.28	2.29	−0.06	−0.29	2.51
Thiophene-2SCH₃
SCSC = 83–84°	−0.03	−0.24			1.63		−0.03	−0.30	2.10	−0.03	−0.32	2.33
SCSC = 171–172°	0.01	−0.14			1.86		−0.02	−0.19	2.36	−0.02	−0.20	2.61

^a Charges in atomic charge units, DM is the dipole moment in debye.

^a Charges in atomic charge units, DM is the dipole moment in debye.