GENERAL INFO
| Title: | W12-1d-m11ext |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286266 |
| Program: | Gaussian 09 AS64L-G09RevD.01 |
| Author: | Ohanessian, Gilles |
| Formula: | H24O16S |
| Calculation type: | Single point Structure |
| Method(s): | RM11 |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1616.78393857 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1616.7839386 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0038 | -0.0095 | 0.3254 | 0.3255 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -189.1671 | -189.0786 | -161.1865 | 0.0233 | 0.0053 | -0.0302 |
Report data
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