GENERAL INFO
| Title: | /AB-DB Monobactams - Carumonam -2 Monobactams - Carumonam -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500655 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C12H12N6O10S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2341.61499339 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2341.6149934 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.9646 | -19.0506 | -0.6961 | 21.5105 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -396.4460 | -271.0674 | -223.3551 | -47.6038 | -30.7981 | -25.9651 |
Report data
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