Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pCVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.209 |
|
|
|
2 |
N |
-0.209 |
|
|
|
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 |
1.688 |
1.688 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.564 |
0.000 |
0.000 |
y |
0.000 |
-16.683 |
0.000 |
z |
0.000 |
0.000 |
-18.814 |
|
Traceless |
| x | y | z |
x |
-0.816 |
0.000 |
0.000 |
y |
0.000 |
2.007 |
0.000 |
z |
0.000 |
0.000 |
-1.191 |
|
Polar |
3z2-r2 | -2.381 |
x2-y2 | -1.882 |
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 |
1.627 |
0.000 |
0.000 |
y |
0.000 |
1.668 |
0.000 |
z |
0.000 |
0.000 |
4.033 |
<r2> (average value of r
2) Å
2
<r2> |
22.366 |
(<r2>)1/2 |
4.729 |