| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1NC(=O)c2c(c\3c(o2)CCC/C3=N\NC(=O)c4ccc(cc4)C)C |
| Molar mass | 445.20016 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47929 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.526391 |
| InChI | InChI=1/C26H27N3O4/c1-4-32-21-10-6-5-8-19(21)27-26(31)24-17(3)23-20(9-7-11-22(23)33-24)28-29-25(30)18-14-12-16(2)13-15-18/h5-6,8,10,12-15H,4,7,9,11H2,1-3H3,(H,27,31)(H,29,30)/b28-20+/f/h27,29H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1462.570172 |
| Input SMILES | CCOc1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(cc1)C)/CCC2 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C26H27N3O4/c1-4-32-21-10-6-5-8-19(21)27-26(31)24-17(3)23-20(9-7-11-22(23)33-24)28-29-25(30)18-14-12-16(2)13-15-18/h5-6,8,10,12-15H,4,7,9,11H2,1-3H3,(H,27,31)(H,29,30)/b28-20+ |
| Total Energy | -1462.540776 |
| Entropy | 3.242965D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1462.539832 |
| Standard InChI Key | InChIKey=DPKPPTGVOQXWET-VFCFBJKWSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][CH][C]1NC(=O)c2oc3CCCC(=N\NC(=O)[C]4[CH][CH][C](C)[CH][CH]4)/c3c2C |
| SMILES | CCO[C]1[CH][CH][CH][CH][C]1NC(=O)C1=[C]([C]2=C(O1)CCC/C/2=N\NC(=O)[C]1[CH][CH][C]([CH][CH]1)C)C |
| Gibbs energy | -1462.636521 |
| Thermal correction to Energy | 0.555787 |
| Thermal correction to Enthalpy | 0.556731 |
| Thermal correction to Gibbs energy | 0.460042 |
