GENERAL INFO
| Title: | /NBO_calculations 123triazolide |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330748 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Lee, Arthur |
| Formula: | C2H2N3 |
| 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: | -241.669689813 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -241.6696898 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5198 | 0.0132 | 0.0001 | 3.5198 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -36.3444 | -39.0625 | -32.5474 | -0.0098 | -0.0001 | -0.0003 |
Report data
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