| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)NS(=O)(=O)c2ccc(cc2)NC(=S)N[C@H](C)c3ccc(cc3)OC |
| Molar mass | 485.1443 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98488 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.517979 |
| InChI | InChI=1/C24H28N3O4S2/c1-4-31-22-13-7-20(8-14-22)27-33(28,29)23-15-9-19(10-16-23)26-24(32)25-17(2)18-5-11-21(30-3)12-6-18/h5-17,25-27,32H,4H2,1-3H3/t17-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2181.778643 |
| Input SMILES | CCOc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)NC(=S)N[C@@H](c1ccc(cc1)OC)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C24H28N3O4S2/c1-4-31-22-13-7-20(8-14-22)27-33(28,29)23-15-9-19(10-16-23)26-24(32)25-17(2)18-5-11-21(30-3)12-6-18/h5-17,25-27,32H,4H2,1-3H3/t17-/m1/s1 |
| Total Energy | -2181.748323 |
| Entropy | 3.344055D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2181.747379 |
| Standard InChI Key | InChIKey=ZLHJBXYHLBMXRP-QGZVFWFLSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)N[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)N[C](S)N[C@H](C)[C]3[CH][CH][C]([CH][CH]3)OC |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)N[C]([NH][C@@H]([C]1[CH][CH][C]([CH][CH]1)OC)C)S |
| Gibbs energy | -2181.847082 |
| Thermal correction to Energy | 0.548299 |
| Thermal correction to Enthalpy | 0.549243 |
| Thermal correction to Gibbs energy | 0.449539 |
