Jump to
S2C1
Energy calculated at MP2/Def2TZVPP
| hartrees |
Energy at 0K | -109.360941 |
Energy at 298.15K | -109.360938 |
HF Energy | -108.984452 |
Nuclear repulsion energy | 23.301632 |
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 MP2/Def2TZVPP
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.556 |
N2 |
0.000 |
0.000 |
-0.556 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/Def2TZVPP
| hartrees |
Energy at 0K | -109.084607 |
Energy at 298.15K | |
HF Energy | -108.717238 |
Nuclear repulsion energy | 21.307040 |
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 MP2/Def2TZVPP
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.608 |
N2 |
0.000 |
0.000 |
-0.608 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability