GENERAL INFO
| Title: | a124triaznme2-oso3_aq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/34182 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Morán, Lucía |
| Formula: | C4H7N3O3Os |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -636.831667797 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -636.8316678 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.2572 | 1.9818 | 0.0462 | 7.5231 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -42.5441 | -48.2345 | -75.0987 | -8.7105 | -0.4270 | -0.0394 |
Report data
This HTML file
