| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@@H](c2ccccc2)NC(=O)CN(c3nccs3)S(=O)(=O)c4ccccc4 |
| Molar mass | 477.11809 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.55141 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.472116 |
| InChI | InChI=1/C25H23N3O3S2/c29-24(27-23(21-12-6-2-7-13-21)18-20-10-4-1-5-11-20)19-28(25-26-16-17-32-25)33(30,31)22-14-8-3-9-15-22/h1-17,23H,18-19H2,(H,27,29)/t23-/m0/s1/f/h27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2142.517338 |
| Input SMILES | O=C(CN(S(=O)(=O)c1ccccc1)c1nccs1)N[C@H](c1ccccc1)Cc1ccccc1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H23N3O3S2/c29-24(27-23(21-12-6-2-7-13-21)18-20-10-4-1-5-11-20)19-28(25-26-16-17-32-25)33(30,31)22-14-8-3-9-15-22/h1-17,23H,18-19H2,(H,27,29)/t23-/m0/s1 |
| Total Energy | -2142.490053 |
| Entropy | 3.161228D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2142.489108 |
| Standard InChI Key | InChIKey=UUCCCVJGASBKHI-QHCPKHFHSA-N |
| Final Isomeric SMILES | [O][S](=O)([C]1[CH][CH][CH][CH][CH]1)N(CC(=O)N[C@@H](C[C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)c4sccn4 |
| SMILES | O=C(CN([S@@]([O])(=O)[C]1[CH][CH][CH][CH][CH]1)[C]1SC=[CH][N]=1)N[C@H]([C]1[CH][CH][CH][CH][CH]1)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2142.58336 |
| Thermal correction to Energy | 0.499402 |
| Thermal correction to Enthalpy | 0.500346 |
| Thermal correction to Gibbs energy | 0.406094 |
