| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)OCc3ccc(S(N)(=O)=O)cc3 |
| Molar mass | 411.13785 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.56418 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.45061 |
| InChI | InChI=1/C22H23N2O4S/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)14-22(25)28-15-18-8-10-21(11-9-18)29(23,26)27/h3-13H,14-15H2,1-2H3,(H2,23,26,27)/f/h23H2 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1651.675943 |
| Input SMILES | O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)OCc1ccc(cc1)S(=O)(=O)N |
| Number of orbitals | 485 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C22H23N2O4S/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)14-22(25)28-15-18-8-10-21(11-9-18)29(23,26)27/h3-13H,14-15H2,1-2H3,(H2,23,26,27) |
| Total Energy | -1651.650577 |
| Entropy | 2.965789D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1651.649633 |
| Standard InChI Key | InChIKey=MRAHELWCBAWBQW-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][C](C)N1CC(=O)OC[C]2[CH][CH][C]([CH][CH]2)[S](N)(=O)=O)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | O=C(CN1[C]([CH][C]([CH][C]1C)[C]1[CH][CH][CH][CH][CH]1)C)OC[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N |
| Gibbs energy | -1651.738058 |
| Thermal correction to Energy | 0.475975 |
| Thermal correction to Enthalpy | 0.47692 |
| Thermal correction to Gibbs energy | 0.388495 |
