| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C(=C\c1ccccc1)/C=C\2/C(=O)N(C(=O)S2)CC(=O)Nc3cc(cc(c3)C(=O)[O-])C(=O)[O-] |
| Molar mass | 464.06782 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.57068 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.381538 |
| InChI | InChI=1/C23H16N2O7S/c1-13(7-14-5-3-2-4-6-14)8-18-20(27)25(23(32)33-18)12-19(26)24-17-10-15(21(28)29)9-16(11-17)22(30)31/h2-11H,12H2,1H3,(H,24,26)/b13-7+,18-8-/f/h24H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1910.389974 |
| Input SMILES | O=C(CN1C(=O)S/C(=C\C(=C\c2ccccc2)\C)/C1=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-] |
| Number of orbitals | 531 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C23H16N2O7S/c1-13(7-14-5-3-2-4-6-14)8-18-20(27)25(23(32)33-18)12-19(26)24-17-10-15(21(28)29)9-16(11-17)22(30)31/h2-11H,12H2,1H3,(H,24,26)/b13-7+,18-8- |
| Total Energy | -1910.362182 |
| Entropy | 3.198793D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1910.361238 |
| Standard InChI Key | InChIKey=PMIRFHACPZGECR-RXWRJZILSA-N |
| Final Isomeric SMILES | CC(=C/[C]1[CH][CH][CH][CH][CH]1)\C=C2/SC(=O)N(CC(=O)N[C]3[CH][C]([CH][C]([CH]3)C([O])=O)C([O])=O)C2=O |
| SMILES | O=[C]([NH][C]1[CH][C]([CH][C]([CH]1)[C]([O])=O)[C]([O])=O)CN1C(=O)S/C(=C\C(=C\[C]2[CH][CH][CH][CH][CH]2)\C)/C1=O |
| Gibbs energy | -1910.45661 |
| Thermal correction to Energy | 0.40933 |
| Thermal correction to Enthalpy | 0.410274 |
| Thermal correction to Gibbs energy | 0.314902 |
