GENERAL INFO
| Title: | /noDisp/complexes sin-nh3wco5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15466 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 5 H 3 N 1 O 5 W 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -690.479027497 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -690.4790275 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0613 | -0.0577 | -6.6805 | 6.6811 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -94.1099 | -94.1084 | -75.3123 | 0.0071 | 0.1800 | 0.1636 |
Report data
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