Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.121 |
|
|
|
2 |
S |
0.002 |
|
|
|
3 |
H |
0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.936 |
-1.383 |
0.000 |
1.670 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.218 |
1.468 |
0.000 |
y |
1.468 |
-25.076 |
0.000 |
z |
0.000 |
0.000 |
-27.221 |
|
Traceless |
| x | y | z |
x |
-0.069 |
1.468 |
0.000 |
y |
1.468 |
1.644 |
0.000 |
z |
0.000 |
0.000 |
-1.575 |
|
Polar |
3z2-r2 | -3.150 |
x2-y2 | -1.142 |
xy | 1.468 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.547 |
0.483 |
0.000 |
y |
0.483 |
8.846 |
-0.001 |
z |
0.000 |
-0.001 |
4.810 |
<r2> (average value of r
2) Å
2
<r2> |
51.375 |
(<r2>)1/2 |
7.168 |