| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@H](CN(C1)C(=O)c2ccccc2[N-]S(=O)(=O)CC(C)C)C |
| Molar mass | 351.17424 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98161 |
| Number of basis functions | 418 |
| Zero Point Vibrational Energy | 0.46531 |
| InChI | InChI=1/C18H27N2O3S/c1-13(2)12-24(22,23)19-17-8-6-5-7-16(17)18(21)20-10-14(3)9-15(4)11-20/h5-8,13-15H,9-12H2,1-4H3/t14-,15-/m1/s1 |
| Number of occupied orbitals | 95 |
| Energy at 0K | -1427.870309 |
| Input SMILES | C[C@@H]1C[C@@H](C)CN(C1)C(=O)c1ccccc1[N-]S(=O)(=O)CC(C)C |
| Number of orbitals | 418 |
| Number of virtual orbitals | 323 |
| Standard InChI | InChI=1S/C18H27N2O3S/c1-13(2)12-24(22,23)19-17-8-6-5-7-16(17)18(21)20-10-14(3)9-15(4)11-20/h5-8,13-15H,9-12H2,1-4H3/t14-,15-/m1/s1 |
| Total Energy | -1427.847155 |
| Entropy | 2.633574D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1427.846211 |
| Standard InChI Key | InChIKey=BAXFMMMHCPAWCW-HUUCEWRRSA-N |
| Final Isomeric SMILES | CC(C)C[S]([O])([O])[N][C]1[CH][CH][CH][CH][C]1C(=O)N2C[C@H](C)C[C@@H](C)C2 |
| SMILES | CC(C[S]([N][C]1[CH][CH][CH][CH][C]1C(=O)N1C[C@H](C)C[C@H](C1)C)([O])[O])C |
| Gibbs energy | -1427.924731 |
| Thermal correction to Energy | 0.488464 |
| Thermal correction to Enthalpy | 0.489408 |
| Thermal correction to Gibbs energy | 0.410888 |
