| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C(=C2C(=NC(=NC2=O)[C@@H](C)OC(=O)c3ccc(cc3)S(=O)(=O)C(F)F)S1)C |
| Molar mass | 442.04687 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62297 |
| Number of basis functions | 475 |
| Zero Point Vibrational Energy | 0.35221 |
| InChI | InChI=1/C18H16F2N2O5S2/c1-8-10(3)28-16-13(8)15(23)21-14(22-16)9(2)27-17(24)11-4-6-12(7-5-11)29(25,26)18(19)20/h4-7,9-10,18H,1-3H3/t9-,10+/m1/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2167.641799 |
| Input SMILES | C[C@H](C1=NC(=O)C2=C([C@@H](SC2=N1)C)C)OC(=O)c1ccc(cc1)S(=O)(=O)C(F)F |
| Number of orbitals | 475 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C18H16F2N2O5S2/c1-8-10(3)28-16-13(8)15(23)21-14(22-16)9(2)27-17(24)11-4-6-12(7-5-11)29(25,26)18(19)20/h4-7,9-10,18H,1-3H3/t9-,10+/m1/s1 |
| Total Energy | -2167.616015 |
| Entropy | 2.932450D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2167.615071 |
| Standard InChI Key | InChIKey=QRZLJMBYLONAHS-ZJUUUORDSA-N |
| Final Isomeric SMILES | C[C@@H](OC(=O)[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)C(F)F)C2=NC(=O)C3=C(C)[C@H](C)S[C]3[N]2 |
| SMILES | C[C@H](C1=NC(=O)C2=C([C@@H](S[C]2[N]1)C)C)OC(=O)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)C(F)F |
| Gibbs energy | -2167.702502 |
| Thermal correction to Energy | 0.377994 |
| Thermal correction to Enthalpy | 0.378938 |
| Thermal correction to Gibbs energy | 0.291507 |
