| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c2ccc(cc2nc1SCc3cc(cc(c3F)F)F)S(=O)(=O)N4CCOCC4 |
| Molar mass | 485.10547 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.10134 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.448308 |
| InChI | InChI=1/C21H22F3N3O3S2/c1-2-5-27-19-4-3-16(32(28,29)26-6-8-30-9-7-26)12-18(19)25-21(27)31-13-14-10-15(22)11-17(23)20(14)24/h3-4,10-12H,2,5-9,13H2,1H3 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2288.775882 |
| Input SMILES | CCCn1c(SCc2cc(F)cc(c2F)F)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C21H22F3N3O3S2/c1-2-5-27-19-4-3-16(32(28,29)26-6-8-30-9-7-26)12-18(19)25-21(27)31-13-14-10-15(22)11-17(23)20(14)24/h3-4,10-12H,2,5-9,13H2,1H3 |
| Total Energy | -2288.748201 |
| Entropy | 3.096797D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2288.747257 |
| Standard InChI Key | InChIKey=KEUSFTSTAALAQZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN1[C]2[CH][CH][C]([CH][C]2[N][C]1SC[C]3[CH][C](F)[CH][C](F)[C]3F)[S](=O)(=O)N4CCOCC4 |
| SMILES | CCCN1[C]([N][C]2[C]1[CH][CH][C]([CH]2)S(=O)(=O)N1CCOCC1)SC[C]1[CH][C]([CH][C]([C]1F)F)F |
| Gibbs energy | -2288.839588 |
| Thermal correction to Energy | 0.475989 |
| Thermal correction to Enthalpy | 0.476933 |
| Thermal correction to Gibbs energy | 0.384602 |
