| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)O)Cc4ccco4)[O-] |
| Molar mass | 430.12906 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.085 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.430434 |
| InChI | InChI=1/C25H20NO6/c1-2-13-31-19-11-7-17(8-12-19)23(28)21-22(16-5-9-18(27)10-6-16)26(25(30)24(21)29)15-20-4-3-14-32-20/h2-12,14,22,27H,1,13,15H2/t22-/m1/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1461.51606 |
| Input SMILES | C=CCOc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(cc1)O)Cc1ccco1 |
| Number of orbitals | 520 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C25H20NO6/c1-2-13-31-19-11-7-17(8-12-19)23(28)21-22(16-5-9-18(27)10-6-16)26(25(30)24(21)29)15-20-4-3-14-32-20/h2-12,14,22,27H,1,13,15H2/t22-/m1/s1 |
| Total Energy | -1461.489448 |
| Entropy | 3.018246D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1461.488504 |
| Standard InChI Key | InChIKey=GQYIGAZISAUUNL-JOCHJYFZSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C](C(=O)[C]3[CH][CH][C]([CH][CH]3)OCC=C)C(=O)C(=O)N2Cc4occc4 |
| SMILES | C=CCO[C]1[CH][CH][C]([CH][CH]1)[C]([C]1[C](=O)C(=O)N([C@@H]1[C]1[CH][CH][C]([CH][CH]1)O)CC1=[CH][CH]=CO1)=O |
| Gibbs energy | -1461.578493 |
| Thermal correction to Energy | 0.457046 |
| Thermal correction to Enthalpy | 0.457991 |
| Thermal correction to Gibbs energy | 0.368001 |
