Table 5 The natural atomic charges calculated at the B3LYP/6-311G (d, p)
Atom | NAC | Atom | NAC |
|---|---|---|---|
S1 | 0.4769 | C31 | -0.1992 |
S2 | 0.4768 | H32 | 0.2015 |
O3 | -0.6275 | C33 | -0.1815 |
O4 | -0.6275 | H34 | 0.2109 |
N 5 | -0.4109 | C35 | 0.4817 |
N6 | -0.4109 | C36 | -0.4302 |
C7 | -0.2120 | H37 | 0.2135 |
C8 | -0.0515 | C38 | 0.1238 |
C9 | -0.1166 | H39 | 0.2097 |
C10 | -0.0515 | C40 | -0.3385 |
C11 | -0.2120 | H41 | 0.2007 |
C12 | -0.3588 | H42 | 0.1793 |
C13 | -0.0517 | H43 | 0.1853 |
C14 | -0.1815 | C44 | -0.3611 |
H15 | 0.2109 | H45 | 0.2070 |
C16 | -0.1992 | H46 | 0.1917 |
H17 | 0.2015 | H47 | 0.1857 |
C18 | -0.2043 | C48 | 0.4817 |
H19 | 0.1998 | C49 | -0.4302 |
C20 | -0.1920 | H50 | 0.2135 |
H21 | 0.2019 | C51 | 0.1238 |
C22 | -0.1817 | H52 | 0.2097 |
H23 | 0.2106 | C53 | -0.3385 |
C24 | -0.0517 | H54 | 0.2007 |
C25 | -0.1817 | H55 | 0.1793 |
H26 | 0.2106 | H56 | 0.1853 |
C27 | -0.1920 | C57 | -0.3611 |
H28 | 0.2019 | H58 | 0.1857 |
C29 | -0.2044 | H59 | 0.2070 |
H30 | 0.1998 | H60 | 0.1917 |