| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCSCCOC(=O)C1[C@@H](C2=C(C[C@H](CC2=O)c3ccccc3)N=C1C)c4cccc(c4)F |
| Molar mass | 465.17739 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.1944 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.534131 |
| InChI | InChI=1/C27H28FNO3S/c1-3-33-13-12-32-27(31)24-17(2)29-22-15-20(18-8-5-4-6-9-18)16-23(30)26(22)25(24)19-10-7-11-21(28)14-19/h4-11,14,20,24-25H,3,12-13,15-16H2,1-2H3/t20-,24-,25+/m1/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1814.227049 |
| Input SMILES | CCSCCOC(=O)C1C(=NC2=C([C@H]1c1cccc(c1)F)C(=O)C[C@@H](C2)c1ccccc1)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C27H28FNO3S/c1-3-33-13-12-32-27(31)24-17(2)29-22-15-20(18-8-5-4-6-9-18)16-23(30)26(22)25(24)19-10-7-11-21(28)14-19/h4-11,14,20,24-25H,3,12-13,15-16H2,1-2H3/t20-,24-,25+/m1/s1 |
| Total Energy | -1814.197442 |
| Entropy | 3.285158D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1814.196498 |
| Standard InChI Key | InChIKey=SCTVYXAMPJGYJV-ZPZUNKDASA-N |
| Final Isomeric SMILES | CCSCCOC(=O)[C@H]1[C@H]([C]2[CH][CH][CH][C](F)[CH]2)C3=C(C[C@H](CC3=O)[C]4[CH][CH][CH][CH][CH]4)N=C1C |
| SMILES | CCSCCOC(=O)[C@@H]1C(=NC2=C([C@H]1[C]1[CH][CH][CH][C]([CH]1)F)C(=O)C[C@@H](C2)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1814.294445 |
| Thermal correction to Energy | 0.563737 |
| Thermal correction to Enthalpy | 0.564682 |
| Thermal correction to Gibbs energy | 0.466734 |
