GENERAL INFO
| Title: | imno22nme2-oso3_aq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/34078 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Morán, Lucía |
| Formula: | C5H6N4O7Os |
| 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: | -1029.75859040 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1029.7585904 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.8014 | 0.7885 | -0.1107 | 5.8558 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.5534 | -83.5051 | -107.0146 | 0.7193 | -0.2656 | -4.0945 |
Report data
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