GENERAL INFO
| Title: | /NBO_calculations K3_124T2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330742 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Lee, Arthur |
| Formula: | C4H4N6K3 |
| 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: | -2283.15037069 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2283.1503707 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -12.9110 | 2.0004 | -0.0075 | 13.0650 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -16.7525 | -64.6112 | -84.0388 | 32.9757 | -0.0406 | 0.0231 |
Report data
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