| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CS(=O)(=O)[N-]c1cccc(c1)C(=O)N2CCC[C@@H]2c3cccc4c3cccc4 |
| Molar mass | 393.12729 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.24607 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.420081 |
| InChI | InChI=1/C22H21N2O3S/c1-28(26,27)23-18-10-4-9-17(15-18)22(25)24-14-6-13-21(24)20-12-5-8-16-7-2-3-11-19(16)20/h2-5,7-12,15,21H,6,13-14H2,1H3/t21-/m1/s1 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1575.897425 |
| Input SMILES | O=C(N1CCC[C@@H]1c1cccc2c1cccc2)c1cccc(c1)[N-]S(=O)(=O)C |
| Number of orbitals | 466 |
| Number of virtual orbitals | 362 |
| Standard InChI | InChI=1S/C22H21N2O3S/c1-28(26,27)23-18-10-4-9-17(15-18)22(25)24-14-6-13-21(24)20-12-5-8-16-7-2-3-11-19(16)20/h2-5,7-12,15,21H,6,13-14H2,1H3/t21-/m1/s1 |
| Total Energy | -1575.87506 |
| Entropy | 2.633876D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1575.874115 |
| Standard InChI Key | InChIKey=VAPCKSKUKVPJIU-OAQYLSRUSA-N |
| Final Isomeric SMILES | C[S]([O])([O])[N][C]1[CH][CH][CH][C]([CH]1)C(=O)N2CCC[C@@H]2C3=CC=C[C]4C=CC=C[C]34 |
| SMILES | O=C(N1CCC[C@@H]1[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)[C]1[CH][CH][CH][C]([CH]1)[N][S]([O])([O])C |
| Gibbs energy | -1575.952644 |
| Thermal correction to Energy | 0.442447 |
| Thermal correction to Enthalpy | 0.443391 |
| Thermal correction to Gibbs energy | 0.364862 |
