| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)Sc2cc3c(cc2[N-]S(=O)(=O)c4ccc(c(c4)F)F)n(c(=O)n3C)C |
| Molar mass | 474.07577 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.03765 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.394717 |
| InChI | InChI=1/C22H18F2N3O3S2/c1-13-4-6-14(7-5-13)31-21-12-20-19(26(2)22(28)27(20)3)11-18(21)25-32(29,30)15-8-9-16(23)17(24)10-15/h4-12H,1-3H3 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2225.012721 |
| Input SMILES | Cc1ccc(cc1)Sc1cc2n(C)c(=O)n(c2cc1[N-]S(=O)(=O)c1ccc(c(c1)F)F)C |
| Number of orbitals | 524 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C22H18F2N3O3S2/c1-13-4-6-14(7-5-13)31-21-12-20-19(26(2)22(28)27(20)3)11-18(21)25-32(29,30)15-8-9-16(23)17(24)10-15/h4-12H,1-3H3 |
| Total Energy | -2224.98478 |
| Entropy | 3.126111D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2224.983836 |
| Standard InChI Key | InChIKey=XKCZXSQSDWXOEV-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)S[C]2[CH][C]3[C]([CH][C]2[N][S]([O])(=O)[C]4[CH][CH][C](F)[C](F)[CH]4)N(C)C(=O)N3C |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)S[C]1[CH][C]2[C]([CH][C]1[N][S@]([O])(=O)[C]1[CH][CH][C]([C]([CH]1)F)F)N(C(=O)N2C)C |
| Gibbs energy | -2225.077041 |
| Thermal correction to Energy | 0.422659 |
| Thermal correction to Enthalpy | 0.423603 |
| Thermal correction to Gibbs energy | 0.330398 |
