| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@@H](C[NH+](C1)C(C)(C)CNC(=O)/C=C/c2ccc(cc2)S(=O)(=O)NCc3ccco3)C |
| Molar mass | 474.24265 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.13207 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.63766 |
| InChI | InChI=1/C25H36N3O4S/c1-19-14-20(2)17-28(16-19)25(3,4)18-26-24(29)12-9-21-7-10-23(11-8-21)33(30,31)27-15-22-6-5-13-32-22/h5-13,19-20,27-28H,14-18H2,1-4H3,(H,26,29)/b12-9+/t19-,20+/f/h26H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1827.071934 |
| Input SMILES | C[C@@H]1C[C@H](C)C[NH+](C1)C(CNC(=O)/C=C/c1ccc(cc1)S(=O)(=O)NCc1ccco1)(C)C |
| Number of orbitals | 571 |
| Number of virtual orbitals | 444 |
| Standard InChI | InChI=1S/C25H36N3O4S/c1-19-14-20(2)17-28(16-19)25(3,4)18-26-24(29)12-9-21-7-10-23(11-8-21)33(30,31)27-15-22-6-5-13-32-22/h5-13,19-20,27-28H,14-18H2,1-4H3,(H,26,29)/b12-9+/t19-,20+ |
| Total Energy | -1827.040755 |
| Entropy | 3.372832D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1827.039811 |
| Standard InChI Key | InChIKey=BMTUGBHWQOAYSC-NHGZJHDDSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H](C)C[NH](C1)C(C)(C)CN[C]([O])\C=C\[C]2[CH][CH][C]([CH][CH]2)[S](=O)(=O)NCc3occc3 |
| SMILES | C[C@@H]1C[C@H](C)C[NH](C1)C(CN[C]([O])/C=C/[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)NCC1=[CH][CH]=CO1)(C)C |
| Gibbs energy | -1827.140372 |
| Thermal correction to Energy | 0.668839 |
| Thermal correction to Enthalpy | 0.669784 |
| Thermal correction to Gibbs energy | 0.569222 |
