| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1OC)[C@@H]2C(=C(C(=O)N2Cc3ccco3)[O-])C(=O)c4c(nc5n4cccc5)C |
| Molar mass | 486.16651 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.97942 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.505424 |
| InChI | InChI=1/C27H24N3O6/c1-4-35-19-11-10-17(14-20(19)34-3)24-22(26(32)27(33)30(24)15-18-8-7-13-36-18)25(31)23-16(2)28-21-9-5-6-12-29(21)23/h5-14,24H,4,15H2,1-3H3/t24-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1648.433484 |
| Input SMILES | CCOc1ccc(cc1OC)[C@H]1N(Cc2ccco2)C(=O)C(=C1C(=O)c1c(C)nc2n1cccc2)[O-] |
| Number of orbitals | 588 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C27H24N3O6/c1-4-35-19-11-10-17(14-20(19)34-3)24-22(26(32)27(33)30(24)15-18-8-7-13-36-18)25(31)23-16(2)28-21-9-5-6-12-29(21)23/h5-14,24H,4,15H2,1-3H3/t24-/m1/s1 |
| Total Energy | -1648.403319 |
| Entropy | 3.271910D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1648.402375 |
| Standard InChI Key | InChIKey=JIURMQDAUMHRFL-XMMPIXPASA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]2[C]([C]([O])C3=C(C)[N][C]4C=CC=CN34)C(=O)C(=O)N2Cc5occc5 |
| SMILES | CCO[C]1[CH][CH][C]([CH][C]1OC)[C@H]1N(CC2=[CH][CH]=CO2)C(=O)[C]([C]1[C]([O])C1=[C]([N][C]2[CH]=[CH][CH]=CN12)C)=O |
| Gibbs energy | -1648.499927 |
| Thermal correction to Energy | 0.535588 |
| Thermal correction to Enthalpy | 0.536533 |
| Thermal correction to Gibbs energy | 0.43898 |
