Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.132 |
|
|
|
2 |
S |
0.185 |
|
|
|
3 |
S |
-0.053 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.432 |
0.621 |
0.000 |
0.757 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.512 |
-0.426 |
0.000 |
y |
-0.426 |
-37.126 |
0.000 |
z |
0.000 |
0.000 |
-38.089 |
|
Traceless |
| x | y | z |
x |
0.096 |
-0.426 |
0.000 |
y |
-0.426 |
0.674 |
0.000 |
z |
0.000 |
0.000 |
-0.770 |
|
Polar |
3z2-r2 | -1.540 |
x2-y2 | -0.385 |
xy | -0.426 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.502 |
0.580 |
0.000 |
y |
0.580 |
6.078 |
0.000 |
z |
0.000 |
0.000 |
4.169 |
<r2> (average value of r
2) Å
2
<r2> |
129.625 |
(<r2>)1/2 |
11.385 |