| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H]2c3c(c4ccccc4[nH]3)C[C@@H]5N2C(=O)CN(C5=O)Cc6ccco6 |
| Molar mass | 425.17394 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.19576 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.47807 |
| InChI | InChI=1/C26H23N3O3/c1-16-8-10-17(11-9-16)25-24-20(19-6-2-3-7-21(19)27-24)13-22-26(31)28(15-23(30)29(22)25)14-18-5-4-12-32-18/h2-12,22,25,27H,13-15H2,1H3/t22-,25+/m0/s1 |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1385.453115 |
| Input SMILES | Cc1ccc(cc1)[C@H]1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccco1 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C26H23N3O3/c1-16-8-10-17(11-9-16)25-24-20(19-6-2-3-7-21(19)27-24)13-22-26(31)28(15-23(30)29(22)25)14-18-5-4-12-32-18/h2-12,22,25,27H,13-15H2,1H3/t22-,25+/m0/s1 |
| Total Energy | -1385.428249 |
| Entropy | 2.861580D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1385.427305 |
| Standard InChI Key | InChIKey=XFTQWUTXPFMYDX-WIOPSUGQSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]2N3[C@@H](CC4=C2N[C]5[CH][CH][CH][CH][C]45)C(=O)N(CC3=O)Cc6occc6 |
| SMILES | O=C1CN(CC2=[CH][CH]=CO2)C(=O)[C@H]2N1[C@H]([C]1[CH][CH][C]([CH][CH]1)C)C1=[C]([C]3[C]([CH][CH][CH][CH]3)N1)C2 |
| Gibbs energy | -1385.512623 |
| Thermal correction to Energy | 0.502937 |
| Thermal correction to Enthalpy | 0.503881 |
| Thermal correction to Gibbs energy | 0.418563 |
