| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cccc(c1)NC(=O)CN(c2cccc(c2)F)S(=O)(=O)c3ccc(cc3)SC |
| Molar mass | 474.10833 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.04528 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.459708 |
| InChI | InChI=1/C23H23FN2O4S2/c1-3-30-20-9-5-7-18(15-20)25-23(27)16-26(19-8-4-6-17(24)14-19)32(28,29)22-12-10-21(31-2)11-13-22/h4-15H,3,16H2,1-2H3,(H,25,27)/f/h25H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2186.64126 |
| Input SMILES | CCOc1cccc(c1)NC(=O)CN(S(=O)(=O)c1ccc(cc1)SC)c1cccc(c1)F |
| Number of orbitals | 534 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C23H23FN2O4S2/c1-3-30-20-9-5-7-18(15-20)25-23(27)16-26(19-8-4-6-17(24)14-19)32(28,29)22-12-10-21(31-2)11-13-22/h4-15H,3,16H2,1-2H3,(H,25,27) |
| Total Energy | -2186.612553 |
| Entropy | 3.226228D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2186.611608 |
| Standard InChI Key | InChIKey=KHKSPSZEYBWHLZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)NC(=O)CN([C]2[CH][CH][CH][C](F)[CH]2)[S]([O])(=O)[C]3[CH][CH][C]([CH][CH]3)SC |
| SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)NC(=O)CN([S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)SC)[C]1[CH][CH][CH][C]([CH]1)F |
| Gibbs energy | -2186.707798 |
| Thermal correction to Energy | 0.488415 |
| Thermal correction to Enthalpy | 0.48936 |
| Thermal correction to Gibbs energy | 0.39317 |
