Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.364 |
|
|
|
2 |
S |
0.504 |
|
|
|
3 |
S |
-0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.446 |
0.565 |
0.000 |
1.553 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.806 |
-1.277 |
0.000 |
y |
-1.277 |
-31.043 |
0.000 |
z |
0.000 |
0.000 |
-29.292 |
|
Traceless |
| x | y | z |
x |
-4.638 |
-1.277 |
0.000 |
y |
-1.277 |
1.005 |
0.000 |
z |
0.000 |
0.000 |
3.633 |
|
Polar |
3z2-r2 | 7.266 |
x2-y2 | -3.763 |
xy | -1.277 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.462 |
2.709 |
0.000 |
y |
2.709 |
7.241 |
0.000 |
z |
0.000 |
0.000 |
2.564 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |