S No | Atom | Charge | |
HF/6311++G(dp) | B3LYP/6311++G(dp) | ||
1 | C | −1.1787 | −1.1787 |
2 | C | 2.92013 | 2.920128 |
3 | C | −0.6405 | −0.6405 |
4 | C | 0.12759 | 0.12759 |
5 | C | 0.23118 | 0.231176 |
6 | N | −0.06295 | −0.06295 |
7 | C | −1.46723 | −1.46723 |
8 | N | −0.19556 | −0.19556 |
9 | C | −0.60729 | −0.60729 |
10 | N | −0.42307 | −0.42307 |
11 | H | 0.14109 | 0.141088 |
12 | H | 0.11938 | 0.119381 |
13 | H | 0.16211 | 0.162109 |
14 | H | 0.17105 | 0.171045 |
15 | H | 0.1709 | 0.170901 |
16 | H | 0.2591 | 0.259099 |
17 | H | 0.27278 | 0.272781 |