| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)c3ccc(cc3)F)c4ccc(cc4)OC(F)F |
| Molar mass | 456.07555 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6344 |
| Number of basis functions | 514 |
| Zero Point Vibrational Energy | 0.365503 |
| InChI | InChI=1/C23H15F3N2O3S/c24-15-7-5-14(6-8-15)20(29)13-32-23-27-19-4-2-1-3-18(19)21(30)28(23)16-9-11-17(12-10-16)31-22(25)26/h1-12,22H,13H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1908.69401 |
| Input SMILES | FC(Oc1ccc(cc1)n1c(SCC(=O)c2ccc(cc2)F)nc2c(c1=O)cccc2)F |
| Number of orbitals | 514 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C23H15F3N2O3S/c24-15-7-5-14(6-8-15)20(29)13-32-23-27-19-4-2-1-3-18(19)21(30)28(23)16-9-11-17(12-10-16)31-22(25)26/h1-12,22H,13H2 |
| Total Energy | -1908.668964 |
| Entropy | 2.926279D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1908.66802 |
| Standard InChI Key | InChIKey=OOESTZRJMMOJID-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)C(=O)CSC2=N[C]3[CH][CH][CH][CH][C]3C(=O)N2[C]4[CH][CH][C]([CH][CH]4)OC(F)F |
| SMILES | FC(O[C]1[CH][CH][C]([CH][CH]1)N1C(=N[C]2[C]([CH][CH][CH][CH]2)C1=O)SCC(=O)[C]1[CH][CH][C]([CH][CH]1)F)F |
| Gibbs energy | -1908.755267 |
| Thermal correction to Energy | 0.39055 |
| Thermal correction to Enthalpy | 0.391494 |
| Thermal correction to Gibbs energy | 0.304246 |
