GENERAL INFO
| Title: | /AB-DB Monobactams - Tigemonam -2 Monobactams - Tigemonam -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499853 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C12H13N5O9S2 |
| 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: | -2212.18233763 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2212.1823376 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 21.9974 | -10.3266 | -0.8614 | 24.3159 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -334.5752 | -220.9797 | -205.2488 | -21.0672 | -0.5632 | -21.6047 |
Report data
This HTML file
