| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2cc(c(cc2c1)C(=O)[O-])NC(=O)[C@@H]3CC(=O)N(C3)c4ccc5c(c4)OCCO5 |
| Molar mass | 431.12431 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20936 |
| Number of basis functions | 518 |
| Zero Point Vibrational Energy | 0.425302 |
| InChI | InChI=1/C24H19N2O6/c27-22-11-16(13-26(22)17-5-6-20-21(12-17)32-8-7-31-20)23(28)25-19-10-15-4-2-1-3-14(15)9-18(19)24(29)30/h1-6,9-10,12,16H,7-8,11,13H2,(H,25,28)/t16-/m1/s1/f/h25H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1477.663895 |
| Input SMILES | O=C([C@@H]1CC(=O)N(C1)c1ccc2c(c1)OCCO2)Nc1cc2ccccc2cc1C(=O)[O-] |
| Number of orbitals | 518 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C24H19N2O6/c27-22-11-16(13-26(22)17-5-6-20-21(12-17)32-8-7-31-20)23(28)25-19-10-15-4-2-1-3-14(15)9-18(19)24(29)30/h1-6,9-10,12,16H,7-8,11,13H2,(H,25,28)/t16-/m1/s1 |
| Total Energy | -1477.640039 |
| Entropy | 2.803857D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1477.639095 |
| Standard InChI Key | InChIKey=XMTDHJWAHBGJCJ-MRXNPFEDSA-N |
| Final Isomeric SMILES | [O]C(=O)C1=C[C]2C=CC=C[C]2C=C1NC(=O)[C@H]3CN([C]4[CH][CH][C]5OCCO[C]5[CH]4)C(=O)C3 |
| SMILES | O=C([C@@H]1CC(=O)N(C1)[C]1[CH][CH][C]2[C]([CH]1)OCCO2)N[C]1=[CH][C]2[CH]=[CH][CH]=[CH][C]2[CH]=[C]1[C]([O])=O |
| Gibbs energy | -1477.722692 |
| Thermal correction to Energy | 0.449157 |
| Thermal correction to Enthalpy | 0.450101 |
| Thermal correction to Gibbs energy | 0.366505 |
