Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.157 |
|
|
|
2 |
S |
0.467 |
|
|
|
3 |
O |
-0.310 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.201 |
0.956 |
0.000 |
1.535 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.792 |
-1.478 |
0.000 |
y |
-1.478 |
-29.019 |
0.000 |
z |
0.000 |
0.000 |
-30.083 |
|
Traceless |
| x | y | z |
x |
-3.241 |
-1.478 |
0.000 |
y |
-1.478 |
2.418 |
0.000 |
z |
0.000 |
0.000 |
0.822 |
|
Polar |
3z2-r2 | 1.644 |
x2-y2 | -3.773 |
xy | -1.478 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.496 |
1.934 |
0.000 |
y |
1.934 |
6.971 |
0.000 |
z |
0.000 |
0.000 |
3.075 |
<r2> (average value of r
2) Å
2
<r2> |
87.227 |
(<r2>)1/2 |
9.340 |