GENERAL INFO
| Title: | /AB-DB Penicillins - Sultamicillin 0 Penicillins - Sultamicillin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499884 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C25H30N4O9S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2663.09898979 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2663.0989898 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.2474 | 3.5012 | 3.4790 | 5.0909 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -268.1464 | -260.6022 | -252.6884 | -3.6725 | 3.1523 | 7.2243 |
Report data
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