GENERAL INFO
| Title: | /self_act_st_cycpr/self_act_st_cycpr_opt 1ts1o |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/3489 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Villares, Mario |
| Formula: | C9H6OS8 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3607.40895941 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3607.4089594 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.7220 | 1.3859 | -0.7110 | 10.8346 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -139.5941 | -168.1185 | -154.9748 | -4.4555 | -1.2495 | -3.8672 |
Report data
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