GENERAL INFO
| Title: | /AB-DB Nucleosides - A-503083E 0 Nucleosides - A-503083E 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499955 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C19H24N4O13 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1935.43432180 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1935.4343218 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.7648 | -5.4186 | 4.6735 | 9.1888 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -212.4636 | -213.1458 | -202.2711 | -9.5815 | 13.3210 | -3.1935 |
Report data
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