Title: | uracil+4H2O_tdpbe_augccpVDZ@ccpVDZ_smd |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320068 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Pearce, Harrison |
Formula: | C4H12N2O6 |
Calculation type: | Single point Structure |
Method(s): | RPBE1PBE TD-FC |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -719.968075780 | Eh |
Energy | Value | Units |
---|---|---|
HF | -719.9680758 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.4139 | -11.8260 | -1.2167 | 12.1310 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-97.1363 | -76.5180 | -67.5432 | -18.5757 | -5.9863 | 7.3926 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|