GENERAL INFO
| Title: | uracil+4H2O_tdwb_pc1_smd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320062 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Pearce, Harrison |
| Formula: | C4H12N2O6 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RwB97XD TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -720.280611249 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.6462 | -12.3685 | -0.7639 | 12.6715 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.7372 | -74.2479 | -67.4206 | -23.1710 | -3.8450 | 9.3725 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| HF | -720.2806112 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.6462 | -12.3685 | -0.7639 | 12.6715 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.7372 | -74.2479 | -67.4206 | -23.1710 | -3.8450 | 9.3725 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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