Jump to
S2C1
Energy calculated at MP2=FULL/3-21G*
| hartrees |
Energy at 0K | -1968.210228 |
Energy at 298.15K | -1968.210600 |
HF Energy | -1968.080028 |
Nuclear repulsion energy | 60.711294 |
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=FULL/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.348 |
N2 |
0.000 |
0.000 |
-1.543 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/3-21G*
| hartrees |
Energy at 0K | -1968.160392 |
Energy at 298.15K | -1968.160756 |
HF Energy | -1967.968049 |
Nuclear repulsion energy | 67.156459 |
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=FULL/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.315 |
N2 |
0.000 |
0.000 |
-1.395 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability