Jump to
S2C1
Energy calculated at B3LYP/6-311G**
| hartrees |
Energy at 0K | -109.555930 |
Energy at 298.15K | -109.555927 |
HF Energy | -109.555930 |
Nuclear repulsion energy | 23.670596 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at B3LYP/6-311G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.548 |
N2 |
0.000 |
0.000 |
-0.548 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.000 |
|
|
|
2 |
N |
0.000 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.064 |
0.000 |
0.000 |
y |
0.000 |
-10.064 |
0.000 |
z |
0.000 |
0.000 |
-11.814 |
|
Traceless |
| x | y | z |
x |
0.875 |
0.000 |
0.000 |
y |
0.000 |
0.875 |
0.000 |
z |
0.000 |
0.000 |
-1.750 |
|
Polar |
3z2-r2 | -3.500 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.900 |
0.000 |
0.000 |
y |
0.000 |
0.900 |
0.000 |
z |
0.000 |
0.000 |
2.037 |
<r2> (average value of r
2) Å
2
<r2> |
10.850 |
(<r2>)1/2 |
3.294 |
Jump to
S1C1
Energy calculated at B3LYP/6-311G**
| hartrees |
Energy at 0K | -109.296344 |
Energy at 298.15K | |
HF Energy | -109.296344 |
Nuclear repulsion energy | 21.506543 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at B3LYP/6-311G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.603 |
N2 |
0.000 |
0.000 |
-0.603 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.000 |
|
|
|
2 |
N |
0.000 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.237 |
0.000 |
0.000 |
y |
0.000 |
-11.470 |
0.000 |
z |
0.000 |
0.000 |
-10.126 |
|
Traceless |
| x | y | z |
x |
0.561 |
0.000 |
0.000 |
y |
0.000 |
-1.288 |
0.000 |
z |
0.000 |
0.000 |
0.727 |
|
Polar |
3z2-r2 | 1.454 |
x2-y2 | 1.233 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.301 |
0.000 |
0.000 |
y |
0.000 |
-1.160 |
0.000 |
z |
0.000 |
0.000 |
3.283 |
<r2> (average value of r
2) Å
2
<r2> |
11.715 |
(<r2>)1/2 |
3.423 |