Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.152 |
|
|
|
2 |
S |
0.422 |
|
|
|
3 |
O |
-0.270 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.332 |
0.994 |
0.000 |
1.662 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.279 |
-1.600 |
0.000 |
y |
-1.600 |
-29.306 |
0.000 |
z |
0.000 |
0.000 |
-30.141 |
|
Traceless |
| x | y | z |
x |
-3.556 |
-1.600 |
0.000 |
y |
-1.600 |
2.405 |
0.000 |
z |
0.000 |
0.000 |
1.151 |
|
Polar |
3z2-r2 | 2.303 |
x2-y2 | -3.974 |
xy | -1.600 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.269 |
2.053 |
0.000 |
y |
2.053 |
6.466 |
0.000 |
z |
0.000 |
0.000 |
2.297 |
<r2> (average value of r
2) Å
2
<r2> |
86.987 |
(<r2>)1/2 |
9.327 |