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 |
0.582 |
|
|
|
2 |
N |
-0.292 |
|
|
|
3 |
F |
-0.290 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.118 |
1.603 |
0.000 |
1.954 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.855 |
-1.064 |
0.000 |
y |
-1.064 |
-22.667 |
0.000 |
z |
0.000 |
0.000 |
-21.147 |
|
Traceless |
| x | y | z |
x |
-4.949 |
-1.064 |
0.000 |
y |
-1.064 |
1.335 |
0.000 |
z |
0.000 |
0.000 |
3.614 |
|
Polar |
3z2-r2 | 7.228 |
x2-y2 | -4.189 |
xy | -1.064 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.790 |
0.277 |
0.000 |
y |
0.277 |
2.992 |
0.000 |
z |
0.000 |
0.000 |
2.309 |
<r2> (average value of r
2) Å
2
<r2> |
48.233 |
(<r2>)1/2 |
6.945 |