Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.617 |
|
|
|
2 |
N |
-0.238 |
|
|
|
3 |
O |
-0.379 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.047 |
1.321 |
0.000 |
1.321 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.904 |
-0.780 |
0.000 |
y |
-0.780 |
-22.424 |
0.000 |
z |
0.000 |
0.000 |
-21.719 |
|
Traceless |
| x | y | z |
x |
-5.832 |
-0.780 |
0.000 |
y |
-0.780 |
2.387 |
0.000 |
z |
0.000 |
0.000 |
3.445 |
|
Polar |
3z2-r2 | 6.889 |
x2-y2 | -5.480 |
xy | -0.780 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.609 |
-0.055 |
0.000 |
y |
-0.055 |
2.968 |
0.000 |
z |
0.000 |
0.000 |
2.471 |
<r2> (average value of r
2) Å
2
<r2> |
44.473 |
(<r2>)1/2 |
6.669 |