| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2)C(=O)[O-])N3CCC(=CC3)c4ccccc4C |
| Molar mass | 461.1535 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15847 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.496079 |
| InChI | InChI=1/C26H25N2O4S/c1-18-7-10-22(11-8-18)33(31,32)27-21-9-12-25(24(17-21)26(29)30)28-15-13-20(14-16-28)23-6-4-3-5-19(23)2/h3-13,17,27H,14-16H2,1-2H3 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1804.453371 |
| Input SMILES | Cc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C(=O)[O-])N1CCC(=CC1)c1ccccc1C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C26H25N2O4S/c1-18-7-10-22(11-8-18)33(31,32)27-21-9-12-25(24(17-21)26(29)30)28-15-13-20(14-16-28)23-6-4-3-5-19(23)2/h3-13,17,27H,14-16H2,1-2H3 |
| Total Energy | -1804.425334 |
| Entropy | 3.105148D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1804.42439 |
| Standard InChI Key | InChIKey=SRHMOUFEYQBVNJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N[C]2[CH][CH][C]([C]([CH]2)[C]([O])[O])N3CCC(=CC3)[C]4[CH][CH][CH][CH][C]4C |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[CH][CH][C]([C]([CH]1)[C]([O])[O])[N@]1CCC(=CC1)[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -1804.51697 |
| Thermal correction to Energy | 0.524116 |
| Thermal correction to Enthalpy | 0.52506 |
| Thermal correction to Gibbs energy | 0.432481 |
