Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.231 |
|
|
|
2 |
N |
-0.231 |
|
|
|
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 |
1.274 |
1.274 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.746 |
0.000 |
0.000 |
y |
0.000 |
-14.334 |
0.000 |
z |
0.000 |
0.000 |
-17.658 |
|
Traceless |
| x | y | z |
x |
0.250 |
0.000 |
0.000 |
y |
0.000 |
2.368 |
0.000 |
z |
0.000 |
0.000 |
-2.618 |
|
Polar |
3z2-r2 | -5.236 |
x2-y2 | -1.412 |
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 |
0.413 |
0.000 |
0.000 |
y |
0.000 |
0.667 |
0.000 |
z |
0.000 |
0.000 |
2.209 |
<r2> (average value of r
2) Å
2
<r2> |
22.011 |
(<r2>)1/2 |
4.692 |