Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pCVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.623 |
|
|
|
2 |
N |
-0.236 |
|
|
|
3 |
O |
-0.386 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.160 |
1.506 |
0.000 |
1.514 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.636 |
-0.650 |
0.000 |
y |
-0.650 |
-22.259 |
0.000 |
z |
0.000 |
0.000 |
-21.553 |
|
Traceless |
| x | y | z |
x |
-5.730 |
-0.650 |
0.000 |
y |
-0.650 |
2.335 |
0.000 |
z |
0.000 |
0.000 |
3.395 |
|
Polar |
3z2-r2 | 6.790 |
x2-y2 | -5.377 |
xy | -0.650 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.293 |
-0.018 |
0.000 |
y |
-0.018 |
2.480 |
0.000 |
z |
0.000 |
0.000 |
1.909 |
<r2> (average value of r
2) Å
2
<r2> |
45.632 |
(<r2>)1/2 |
6.755 |