Jump to
S2C1
Energy calculated at QCISD(T)=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -109.299965 |
Energy at 298.15K | -109.299963 |
HF Energy | -108.956024 |
Nuclear repulsion energy | 23.128710 |
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 QCISD(T)=FULL/aug-cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.560 |
N2 |
0.000 |
0.000 |
-0.560 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -109.036670 |
Energy at 298.15K | |
HF Energy | -108.692077 |
Nuclear repulsion energy | 21.015697 |
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 QCISD(T)=FULL/aug-cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.617 |
N2 |
0.000 |
0.000 |
-0.617 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability