GENERAL INFO
| Title: | /self_act_st_cycpr/self_act_st_cycpr_opt 3ts1n |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/3491 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Villares, Mario |
| Formula: | C9H6OS8 |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3607.38269674 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3607.3826967 | Eh |
Spin
S^2
S**2 before annihilation = 2.0362Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.0557 | -5.1346 | -2.0757 | 6.3253 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -142.8321 | -163.9273 | -159.6009 | -9.5395 | -5.7220 | -14.7603 |
Report data
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