GENERAL INFO
| Title: | /AB-DB Monobactams - Bal19764 -1 Monobactams - Bal19764 -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500611 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C15H15N6O9S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2382.45735364 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2382.4573536 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.7459 | 20.1929 | 4.9913 | 23.4124 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -355.3560 | -234.0194 | -202.9445 | -50.8525 | -21.7324 | -10.0426 |
Report data
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