Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.133 |
|
|
|
2 |
S |
0.041 |
|
|
|
3 |
H |
0.091 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.164 |
-1.374 |
0.000 |
1.801 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.151 |
1.785 |
0.000 |
y |
1.785 |
-25.817 |
0.000 |
z |
0.000 |
0.000 |
-26.931 |
|
Traceless |
| x | y | z |
x |
0.223 |
1.785 |
0.000 |
y |
1.785 |
0.723 |
0.000 |
z |
0.000 |
0.000 |
-0.947 |
|
Polar |
3z2-r2 | -1.893 |
x2-y2 | -0.333 |
xy | 1.785 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.942 |
0.452 |
0.000 |
y |
0.452 |
8.039 |
0.000 |
z |
0.000 |
0.000 |
3.273 |
<r2> (average value of r
2) Å
2
<r2> |
51.392 |
(<r2>)1/2 |
7.169 |