GENERAL INFO
| Title: | /AB-DB Aminoglycosides - Sisomicin +5 Aminoglycosides - Sisomicin +5 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500149 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C19H42N5O7 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 5 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1547.69679439 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1547.6967944 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 20.8033 | 10.5002 | 7.5964 | 24.5100 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 230.4631 | 25.3896 | -107.6816 | 7.2554 | -2.1157 | 3.6648 |
Report data
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