Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.460 |
|
|
|
2 |
S |
0.240 |
|
|
|
3 |
H |
0.221 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.371 |
-0.058 |
0.000 |
1.372 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.706 |
-2.580 |
0.000 |
y |
-2.580 |
-18.578 |
0.000 |
z |
0.000 |
0.000 |
-17.880 |
|
Traceless |
| x | y | z |
x |
-1.478 |
-2.580 |
0.000 |
y |
-2.580 |
0.215 |
0.000 |
z |
0.000 |
0.000 |
1.262 |
|
Polar |
3z2-r2 | 2.525 |
x2-y2 | -1.128 |
xy | -2.580 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.036 |
-0.172 |
0.000 |
y |
-0.172 |
5.615 |
0.000 |
z |
0.000 |
0.000 |
3.278 |
<r2> (average value of r
2) Å
2
<r2> |
26.356 |
(<r2>)1/2 |
5.134 |