GENERAL INFO
| Title: | /AB-DB Oxacephem - Latamoxef -2 Oxacephem - Latamoxef -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500615 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C20H18N6O9S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2176.66902099 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2176.669021 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.0992 | 3.7445 | -12.5450 | 13.7187 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -396.0516 | -282.4181 | -237.9907 | -5.5355 | 44.9615 | -21.3671 |
Report data
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