GENERAL INFO
| Title: | /AB-DB Monobactams - Nocardicin -2 Monobactams - Nocardicin -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500699 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C23H22N4O9 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1785.68263741 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1785.6826374 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -31.3017 | -2.8117 | 2.1805 | 31.5033 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -265.1368 | -428.8727 | -214.7662 | -5.1081 | 43.4066 | -29.1826 |
Report data
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