| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[n+]1c(csc1Nc2ccc(cc2)OCC)c3ccc(cc3)S(=O)(=O)N4CCCCCC4 |
| Molar mass | 486.18851 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17182 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.584 |
| InChI | InChI=1/C25H32N3O3S2/c1-3-28-24(19-32-25(28)26-21-11-13-22(14-12-21)31-4-2)20-9-15-23(16-10-20)33(29,30)27-17-7-5-6-8-18-27/h9-16,19,26H,3-8,17-18H2,1-2H3 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2147.437047 |
| Input SMILES | CCOc1ccc(cc1)Nc1scc([n+]1CC)c1ccc(cc1)S(=O)(=O)N1CCCCCC1 |
| Number of orbitals | 567 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C25H32N3O3S2/c1-3-28-24(19-32-25(28)26-21-11-13-22(14-12-21)31-4-2)20-9-15-23(16-10-20)33(29,30)27-17-7-5-6-8-18-27/h9-16,19,26H,3-8,17-18H2,1-2H3 |
| Total Energy | -2147.406861 |
| Entropy | 3.311018D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2147.405917 |
| Standard InChI Key | InChIKey=CMZMUWQRXUOTPW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)N[C]2SC=C([C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N4CCCCCC4)N2CC |
| SMILES | CC[N]1[C](SC=C1[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCCCC1)[NH][C]1[CH][CH][C]([CH][CH]1)OCC |
| Gibbs energy | -2147.504635 |
| Thermal correction to Energy | 0.614186 |
| Thermal correction to Enthalpy | 0.615131 |
| Thermal correction to Gibbs energy | 0.516413 |
