| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)N2[C@@H]3CS(=O)(=O)C[C@H]3N=C2SCc4cccc(c4)F)OC |
| Molar mass | 436.09268 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.43032 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.419649 |
| InChI | InChI=1/C20H21FN2O4S2/c1-26-15-6-7-19(27-2)17(9-15)23-18-12-29(24,25)11-16(18)22-20(23)28-10-13-4-3-5-14(21)8-13/h3-9,16,18H,10-12H2,1-2H3/t16-,18-/m1/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2071.849303 |
| Input SMILES | COc1ccc(c(c1)N1C(=N[C@H]2[C@H]1CS(=O)(=O)C2)SCc1cccc(c1)F)OC |
| Number of orbitals | 485 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C20H21FN2O4S2/c1-26-15-6-7-19(27-2)17(9-15)23-18-12-29(24,25)11-16(18)22-20(23)28-10-13-4-3-5-14(21)8-13/h3-9,16,18H,10-12H2,1-2H3/t16-,18-/m1/s1 |
| Total Energy | -2071.824219 |
| Entropy | 2.874962D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2071.823275 |
| Standard InChI Key | InChIKey=UPZCXRSHBYKEEV-SJLPKXTDSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](OC)[C]([CH]1)N2[C@@H]3C[S](=O)(=O)C[C@H]3N=C2SC[C]4[CH][CH][CH][C](F)[CH]4 |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)N1C(=N[C@H]2[C@H]1CS(=O)(=O)C2)SC[C]1[CH][CH][CH][C]([CH]1)F)OC |
| Gibbs energy | -2071.908992 |
| Thermal correction to Energy | 0.444734 |
| Thermal correction to Enthalpy | 0.445678 |
| Thermal correction to Gibbs energy | 0.359961 |
