Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.025 |
|
|
|
2 |
S |
0.218 |
|
|
|
3 |
F |
-0.193 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.950 |
-1.067 |
0.000 |
1.429 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.178 |
1.005 |
0.000 |
y |
1.005 |
-23.035 |
0.000 |
z |
0.000 |
0.000 |
-21.219 |
|
Traceless |
| x | y | z |
x |
-1.051 |
1.005 |
0.000 |
y |
1.005 |
-0.836 |
0.000 |
z |
0.000 |
0.000 |
1.887 |
|
Polar |
3z2-r2 | 3.774 |
x2-y2 | -0.143 |
xy | 1.005 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.479 |
1.518 |
0.000 |
y |
1.518 |
3.691 |
0.000 |
z |
0.000 |
0.000 |
1.912 |
<r2> (average value of r
2) Å
2
<r2> |
55.329 |
(<r2>)1/2 |
7.438 |