GENERAL INFO
| Title: | /AB-DB Monobactams - Gloximonam 0 Monobactams - Gloximonam 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500201 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C18H25N5O8S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1974.63486890 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1974.6348689 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.3206 | -2.2579 | -1.3495 | 3.5078 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -119.8215 | -182.1257 | -195.6151 | -1.7498 | 19.8883 | 1.2558 |
Report data
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