Jump to
S2C1
Energy calculated at CCSD(T)=FULL/TZVP
| hartrees |
Energy at 0K | -1978.083025 |
Energy at 298.15K | -1978.083299 |
HF Energy | -1977.622509 |
Nuclear repulsion energy | 61.412786 |
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 CCSD(T)=FULL/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.344 |
N2 |
0.000 |
0.000 |
-1.525 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/TZVP
| hartrees |
Energy at 0K | -1978.056977 |
Energy at 298.15K | -1978.057345 |
HF Energy | -1977.512463 |
Nuclear repulsion energy | 66.642495 |
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 CCSD(T)=FULL/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.317 |
N2 |
0.000 |
0.000 |
-1.406 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability