Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pV(D+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ca |
0.503 |
|
|
|
2 |
S |
-0.503 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
10.032 |
10.032 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.029 |
0.000 |
0.000 |
y |
0.000 |
-29.029 |
0.000 |
z |
0.000 |
0.000 |
-27.342 |
|
Traceless |
| x | y | z |
x |
-0.844 |
0.000 |
0.000 |
y |
0.000 |
-0.844 |
0.000 |
z |
0.000 |
0.000 |
1.687 |
|
Polar |
3z2-r2 | 3.374 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.264 |
0.000 |
0.000 |
y |
0.000 |
8.264 |
0.000 |
z |
0.000 |
0.000 |
17.475 |
<r2> (average value of r
2) Å
2
<r2> |
64.833 |
(<r2>)1/2 |
8.052 |