GENERAL INFO
| Title: | /AB-DB Monobactams - Pirazmonam -2 Monobactams - Pirazmonam -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500250 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H22N10O12S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3098.17078810 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3098.1707881 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 13.9065 | 0.6590 | -5.8616 | 15.1057 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -596.7637 | -405.5184 | -335.6635 | -42.2553 | 102.5824 | 21.4711 |
Report data
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