| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)[C@@H]2[C@H]([C@](NC(=S)N2)(C(F)(F)F)O)C(=O)c3cccs3 |
| Molar mass | 446.05819 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.82459 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.366668 |
| InChI | InChI=1/C18H18F3N2O4S2/c1-26-10-6-5-9(8-11(10)27-2)14-13(15(24)12-4-3-7-29-12)17(25,18(19,20)21)23-16(28)22-14/h3-8,13-14,22-23,25,28H,1-2H3/t13-,14+,17+/m0/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -2192.81965 |
| Input SMILES | COc1cc(ccc1OC)[C@H]1NC(=S)N[C@]([C@@H]1C(=O)c1cccs1)(O)C(F)(F)F |
| Number of orbitals | 477 |
| Number of virtual orbitals | 362 |
| Standard InChI | InChI=1S/C18H18F3N2O4S2/c1-26-10-6-5-9(8-11(10)27-2)14-13(15(24)12-4-3-7-29-12)17(25,18(19,20)21)23-16(28)22-14/h3-8,13-14,22-23,25,28H,1-2H3/t13-,14+,17+/m0/s1 |
| Total Energy | -2192.793924 |
| Entropy | 2.871139D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2192.79298 |
| Standard InChI Key | InChIKey=WYQDMSOVQFCIHK-JJRVBVJISA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@H]2N[C](S)N[C@@](O)([C@@H]2C(=O)c3sccc3)C(F)(F)F |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)[C@H]1[NH][C](S)N[C@]([C@@H]1C(=O)C1=[CH][CH]=[CH]S1)(O)C(F)(F)F |
| Gibbs energy | -2192.878583 |
| Thermal correction to Energy | 0.392394 |
| Thermal correction to Enthalpy | 0.393339 |
| Thermal correction to Gibbs energy | 0.307735 |
