| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C(=N\NC(=O)Cc1ccccc1)/c2ccc(cc2)S(=O)(=O)NCc3ccc(cc3)C(=O)[O-] |
| Molar mass | 464.12802 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.52718 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.46002 |
| InChI | InChI=1/C24H22N3O5S/c1-17(26-27-23(28)15-18-5-3-2-4-6-18)20-11-13-22(14-12-20)33(31,32)25-16-19-7-9-21(10-8-19)24(29)30/h2-14,25H,15-16H2,1H3,(H,27,28)/b26-17+/f/h27H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1856.343934 |
| Input SMILES | O=C(Cc1ccccc1)N/N=C(/c1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)[O-])\C |
| Number of orbitals | 543 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C24H22N3O5S/c1-17(26-27-23(28)15-18-5-3-2-4-6-18)20-11-13-22(14-12-20)33(31,32)25-16-19-7-9-21(10-8-19)24(29)30/h2-14,25H,15-16H2,1H3,(H,27,28)/b26-17+ |
| Total Energy | -1856.316742 |
| Entropy | 2.939963D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1856.315798 |
| Standard InChI Key | InChIKey=VXJWZNOFDGDEQU-YZSQISJMSA-N |
| Final Isomeric SMILES | CC(=N/NC(=O)C[C]1[CH][CH][CH][CH][CH]1)\[C]2[CH][CH][C]([CH][CH]2)[S](=O)(=O)NC[C]3[CH][CH][C]([CH][CH]3)C([O])=O |
| SMILES | O=C(C[C]1[CH][CH][CH][CH][CH]1)N/N=C(/[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)NC[C]1[CH][CH][C]([CH][CH]1)[C]([O])=O)\C |
| Gibbs energy | -1856.403453 |
| Thermal correction to Energy | 0.487211 |
| Thermal correction to Enthalpy | 0.488155 |
| Thermal correction to Gibbs energy | 0.4005 |
