Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.161 |
|
|
|
2 |
S |
0.003 |
|
|
|
3 |
H |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.898 |
-1.230 |
0.000 |
1.523 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.980 |
1.465 |
0.000 |
y |
1.465 |
-25.076 |
0.000 |
z |
0.000 |
0.000 |
-26.914 |
|
Traceless |
| x | y | z |
x |
0.015 |
1.465 |
0.000 |
y |
1.465 |
1.371 |
0.000 |
z |
0.000 |
0.000 |
-1.386 |
|
Polar |
3z2-r2 | -2.772 |
x2-y2 | -0.904 |
xy | 1.465 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.504 |
0.391 |
0.000 |
y |
0.391 |
8.909 |
0.000 |
z |
0.000 |
0.000 |
4.911 |
<r2> (average value of r
2) Å
2
<r2> |
50.517 |
(<r2>)1/2 |
7.108 |