DFT Study for the Spectroscopic and Structural Analysis of p-Dimethylaminoazobenzene

Table 7

Mulliken charge distribution at the DFT/B3LYP level using the 6-311G++ basis set in the gas phase and other solvents.

Atom	Gas	Water	DMSO	Acetonitrile	Ethanol
N1	−0.011175	−0.107646	−0.101575	−0.096732	−0.099325
N2	−0.11088	−0.191683	−0.182724	−0.17922	−0.183646
C3	−0.964584	−0.865943	−0.868616	−0.867736	−0.87238
C4	−0.27397	−0.40611	−0.388743	−0.386387	−0.397171
C5	−0.287814	−0.343004	−0.332364	−0.332814	−0.332595
C6	−0.518278	−0.495109	−0.502062	−0.508908	−0.488843
C7	0.11618	0.06111	0.049367	0.05579	0.05428
C8	1.348058	1.415753	1.406569	1.408037	1.405625
H9	0.187111	0.223492	0.22255	0.220635	0.221356
H10	0.169508	0.209767	0.206062	0.204089	0.20516
H11	0.211913	0.233189	0.232393	0.23133	0.23176
H12	0.169214	0.209464	0.206016	0.203955	0.204996
N13	−0.364749	−0.380862	−0.380324	−0.37992	−0.379794
C14	−0.433692	−0.44572	−0.444993	−0.444278	−0.44475
C15	−0.419182	−0.431891	−0.431128	−0.430464	−0.430771
H16	0.184567	0.205745	0.205045	0.203986	0.204382
H17	0.210973	0.221345	0.220623	0.220464	0.220358
H18	0.210973	0.221248	0.221304	0.220473	0.221016
H19	0.184855	0.206085	0.205439	0.204384	0.204747
H20	0.211592	0.221917	0.220925	0.221056	0.220658
H21	0.211592	0.22175	0.222065	0.221025	0.22178
C22	−0.838681	−0.725112	−0.723776	−0.729944	−0.735159
C23	0.263727	0.130953	0.142923	0.149272	0.144443
C24	−0.289609	−0.320759	−0.321584	−0.319567	−0.320392
C25	−0.040794	−0.082415	−0.081129	−0.079718	−0.079108
C26	−0.194248	−0.27099	−0.269817	−0.261934	−0.265361
C27	0.146422	0.180936	0.167236	0.162434	0.175074
H28	0.186962	0.22148	0.220612	0.218907	0.219478
H29	0.174802	0.2176	0.216708	0.21444	0.215154
H30	0.172003	0.215327	0.214442	0.21214	0.21287
H31	0.175449	0.21762	0.216701	0.214474	0.215188
H32	0.211756	0.232464	0.231855	0.230731	0.230971