GENERAL INFO
| Title: | /noDisp/complexes sin-h2owco5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15581 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 5 H 2 O 6 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: | -710.326102883 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -710.3261029 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9428 | -0.1963 | -6.0283 | 6.1047 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -93.8061 | -91.3763 | -75.7396 | -0.5120 | 4.1783 | 0.8860 |
Report data
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