| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)NCC(=O)N/N=C(\C)/c2ccc(cc2)S(=O)(=O)N3CCCC[C@H]3C(=O)[O-] |
| Molar mass | 471.17022 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20228 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.519193 |
| InChI | InChI=1/C23H27N4O5S/c1-16-6-10-19(11-7-16)24-15-22(28)26-25-17(2)18-8-12-20(13-9-18)33(31,32)27-14-4-3-5-21(27)23(29)30/h6-13,21,24H,3-5,14-15H2,1-2H3,(H,26,28)/b25-17+/t21-/m0/s1/f/h26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1875.734818 |
| Input SMILES | O=C(CNc1ccc(cc1)C)N/N=C(/c1ccc(cc1)S(=O)(=O)N1CCCC[C@H]1C(=O)[O-])\C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C23H27N4O5S/c1-16-6-10-19(11-7-16)24-15-22(28)26-25-17(2)18-8-12-20(13-9-18)33(31,32)27-14-4-3-5-21(27)23(29)30/h6-13,21,24H,3-5,14-15H2,1-2H3,(H,26,28)/b25-17+/t21-/m0/s1 |
| Total Energy | -1875.70482 |
| Entropy | 3.283683D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1875.703876 |
| Standard InChI Key | InChIKey=XXXJPOLTFJFIRV-DIWDRYHZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)NCC(=O)N\N=C(C)\[C]2[CH][CH][C]([CH][CH]2)[S]([O])(=O)N3CCCC[C@H]3C([O])=O |
| SMILES | O=C(CN[C]1[CH][CH][C]([CH][CH]1)C)N/N=C(/[C]1[CH][CH][C]([CH][CH]1)[S@]([O])(=O)N1CCCC[C@H]1[C]([O])=O)\C |
| Gibbs energy | -1875.801779 |
| Thermal correction to Energy | 0.549191 |
| Thermal correction to Enthalpy | 0.550135 |
| Thermal correction to Gibbs energy | 0.452232 |
