Jump to
S2C1
Energy calculated at TPSSh/TZVP
| hartrees |
Energy at 0K | -109.567179 |
Energy at 298.15K | -109.567177 |
HF Energy | -109.567179 |
Nuclear repulsion energy | 23.642384 |
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 TPSSh/TZVP
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 TPSSh/TZVP
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
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.053 |
0.000 |
0.000 |
y |
0.000 |
1.053 |
0.000 |
z |
0.000 |
0.000 |
2.214 |
<r2> (average value of r
2) Å
2
<r2> |
10.912 |
(<r2>)1/2 |
3.303 |
Jump to
S1C1
Energy calculated at TPSSh/TZVP
| hartrees |
Energy at 0K | -109.311212 |
Energy at 298.15K | |
HF Energy | -109.311212 |
Nuclear repulsion energy | 21.513116 |
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 TPSSh/TZVP
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 TPSSh/TZVP
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
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
-1.451 |
0.000 |
0.000 |
y |
0.000 |
3.118 |
0.000 |
z |
0.000 |
0.000 |
3.598 |
<r2> (average value of r
2) Å
2
<r2> |
11.785 |
(<r2>)1/2 |
3.433 |