| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)c1ccc(cc1)[C@@H]2C(=C(C(=O)N2Cc3ccncc3)[O-])C(=O)c4ccc5c(c4)OCCO5 |
| Molar mass | 485.13488 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.06758 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.470838 |
| InChI | InChI=1/C27H21N2O7/c1-34-27(33)18-4-2-17(3-5-18)23-22(24(30)19-6-7-20-21(14-19)36-13-12-35-20)25(31)26(32)29(23)15-16-8-10-28-11-9-16/h2-11,14,23H,12-13,15H2,1H3/t23-/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1667.192255 |
| Input SMILES | COC(=O)c1ccc(cc1)[C@H]1N(Cc2ccncc2)C(=O)C(=C1C(=O)c1ccc2c(c1)OCCO2)[O-] |
| Number of orbitals | 582 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C27H21N2O7/c1-34-27(33)18-4-2-17(3-5-18)23-22(24(30)19-6-7-20-21(14-19)36-13-12-35-20)25(31)26(32)29(23)15-16-8-10-28-11-9-16/h2-11,14,23H,12-13,15H2,1H3/t23-/m1/s1 |
| Total Energy | -1667.163692 |
| Entropy | 3.167701D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1667.162748 |
| Standard InChI Key | InChIKey=GIRAMGRODGCBCW-HSZRJFAPSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C](C(=O)[C]3[CH][CH][C]4OCCO[C]4[CH]3)C(=O)C(=O)N2C[C]5[CH][CH][N][CH][CH]5 |
| SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@H]1N(C[C]2[CH][CH][N][CH][CH]2)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]2[C]([CH]1)OCCO2)=O |
| Gibbs energy | -1667.257193 |
| Thermal correction to Energy | 0.499401 |
| Thermal correction to Enthalpy | 0.500345 |
| Thermal correction to Gibbs energy | 0.405901 |
