| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)CNC(=O)[C@@H](c2cccc(c2)O)N(C)C(=O)[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C |
| Molar mass | 512.23449 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.33454 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.65058 |
| InChI | InChI=1/C28H38N2O5S/c1-17-9-11-22(12-10-17)36(34,35)16-29-26(32)25(19-7-6-8-21(31)13-19)30(5)27(33)23-14-20-15-24(18(23)2)28(20,3)4/h6-13,18,20,23-25,31,34-35H,14-16H2,1-5H3,(H,29,32)/t18-,20+,23+,24+,25+/m0/s1/f/h29H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1961.270036 |
| Input SMILES | O=C([C@H](N(C(=O)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)C)c1cccc(c1)O)NCS(=O)(=O)c1ccc(cc1)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C28H38N2O5S/c1-17-9-11-22(12-10-17)36(34,35)16-29-26(32)25(19-7-6-8-21(31)13-19)30(5)27(33)23-14-20-15-24(18(23)2)28(20,3)4/h6-13,18,20,23-25,31,34-35H,14-16H2,1-5H3,(H,29,32)/t18-,20+,23+,24+,25+/m0/s1 |
| Total Energy | -1961.236263 |
| Entropy | 3.560087D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1961.235319 |
| Standard InChI Key | InChIKey=GHFBDVTXLVRMJA-DWIRUQBJSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](C[C@@H]2C[C@H]1C2(C)C)C(=O)N(C)[C@@H](C(=O)NC[S](O)(O)c3ccc(C)cc3)c4cccc(O)c4 |
| SMILES | O=C([C@H](N(C(=O)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)C)c1cccc(c1)O)NCS(c1ccc(cc1)C)(O)O |
| Gibbs energy | -1961.341463 |
| Thermal correction to Energy | 0.684353 |
| Thermal correction to Enthalpy | 0.685297 |
| Thermal correction to Gibbs energy | 0.579152 |
