Jump to
S2C1
Energy calculated at B1B95/daug-cc-pVDZ
| hartrees |
Energy at 0K | -109.508931 |
Energy at 298.15K | -109.508929 |
HF Energy | -109.508931 |
Nuclear repulsion energy | 23.575943 |
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 B1B95/daug-cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.550 |
N2 |
0.000 |
0.000 |
-0.550 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ
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 |
-10.280 |
0.000 |
0.000 |
y |
0.000 |
-10.280 |
0.000 |
z |
0.000 |
0.000 |
-11.714 |
|
Traceless |
| x | y | z |
x |
0.717 |
0.000 |
0.000 |
y |
0.000 |
0.717 |
0.000 |
z |
0.000 |
0.000 |
-1.434 |
|
Polar |
3z2-r2 | -2.868 |
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 |
1.515 |
0.000 |
0.000 |
y |
0.000 |
1.515 |
0.000 |
z |
0.000 |
0.000 |
2.242 |
<r2> (average value of r
2) Å
2
<r2> |
10.953 |
(<r2>)1/2 |
3.310 |
Jump to
S1C1
Energy calculated at B1B95/daug-cc-pVDZ
| hartrees |
Energy at 0K | -109.247391 |
Energy at 298.15K | |
HF Energy | -109.247391 |
Nuclear repulsion energy | 21.532328 |
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 B1B95/daug-cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.602 |
N2 |
0.000 |
0.000 |
-0.602 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ
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 |
-10.426 |
0.000 |
0.000 |
y |
0.000 |
-11.770 |
0.000 |
z |
0.000 |
0.000 |
-10.231 |
|
Traceless |
| x | y | z |
x |
0.574 |
0.000 |
0.000 |
y |
0.000 |
-1.442 |
0.000 |
z |
0.000 |
0.000 |
0.867 |
|
Polar |
3z2-r2 | 1.735 |
x2-y2 | 1.344 |
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 |
3.786 |
0.000 |
0.000 |
y |
0.000 |
0.057 |
0.000 |
z |
0.000 |
0.000 |
3.880 |
<r2> (average value of r
2) Å
2
<r2> |
11.827 |
(<r2>)1/2 |
3.439 |