Title: | tC-DEA+6H2O_tdcamb3_tzvp_smd |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320101 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Pearce, Harrison |
Formula: | C15H30N4O7S |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1733.47965998 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1733.47966 | Eh |
X | Y | Z | Total |
---|---|---|---|
9.7477 | -6.5219 | -4.0757 | 12.4163 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-176.5529 | -165.9441 | -190.4119 | 28.5302 | 15.7288 | 30.2350 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|