Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pV(D+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.007 |
|
|
|
2 |
S |
0.195 |
|
|
|
3 |
F |
-0.189 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.251 |
-1.237 |
0.000 |
1.760 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.773 |
1.061 |
0.000 |
y |
1.061 |
-23.070 |
0.000 |
z |
0.000 |
0.000 |
-21.324 |
|
Traceless |
| x | y | z |
x |
-1.576 |
1.061 |
0.000 |
y |
1.061 |
-0.521 |
0.000 |
z |
0.000 |
0.000 |
2.097 |
|
Polar |
3z2-r2 | 4.194 |
x2-y2 | -0.704 |
xy | 1.061 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.175 |
1.454 |
0.000 |
y |
1.454 |
3.402 |
0.000 |
z |
0.000 |
0.000 |
1.746 |
<r2> (average value of r
2) Å
2
<r2> |
54.661 |
(<r2>)1/2 |
7.393 |