GENERAL INFO
| Title: | /AB-DB Aminoglycosides - Dihydrostreptomycin +3 Aminoglycosides - Dihydrostreptomycin +3 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500479 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H44N7O12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 3 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2111.88195127 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2111.8819513 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.6062 | -13.4624 | -5.2873 | 16.8303 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 133.3366 | -120.9340 | -170.2928 | -15.4818 | 25.5341 | 14.8554 |
Report data
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