GENERAL INFO
| Title: | /NBO_calculations K2_123T |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330746 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Lee, Arthur |
| Formula: | C2H2N3K2 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1441.43522087 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1441.4352209 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9818 | -8.5407 | -0.0221 | 8.7677 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 14.1643 | -32.5579 | -49.4928 | -1.5064 | -0.0178 | 0.0024 |
Report data
This HTML file
