| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c\2c(oc1C(=O)Oc3ccc4ccccc4c3)CCC/C2=N\NC(=O)c5ccoc5C |
| Molar mass | 442.15287 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62242 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.465293 |
| InChI | InChI=1/C26H22N2O5/c1-15-23-21(27-28-25(29)20-12-13-31-16(20)2)8-5-9-22(23)33-24(15)26(30)32-19-11-10-17-6-3-4-7-18(17)14-19/h3-4,6-7,10-14H,5,8-9H2,1-2H3,(H,28,29)/b27-21+/f/h28H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1480.115732 |
| Input SMILES | O=C(c1oc2c(c1C)/C(=N/NC(=O)c1ccoc1C)/CCC2)Oc1ccc2c(c1)cccc2 |
| Number of orbitals | 539 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C26H22N2O5/c1-15-23-21(27-28-25(29)20-12-13-31-16(20)2)8-5-9-22(23)33-24(15)26(30)32-19-11-10-17-6-3-4-7-18(17)14-19/h3-4,6-7,10-14H,5,8-9H2,1-2H3,(H,28,29)/b27-21+ |
| Total Energy | -1480.088817 |
| Entropy | 3.033104D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1480.087873 |
| Standard InChI Key | InChIKey=DQOBGVYIYUHVBM-SZXQPVLSSA-N |
| Final Isomeric SMILES | Cc1occc1C(=O)N/N=C/2CCCc3oc(C(=O)OC4=C[C]5C=CC=C[C]5C=C4)c(C)c23 |
| SMILES | O=C(C1=[C]([C]2=C(O1)CCC/C/2=N\NC(=O)[C]1[CH]=COC=1C)C)O[C]1[CH]=[CH][C]2[C]([CH]=1)[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1480.178305 |
| Thermal correction to Energy | 0.492207 |
| Thermal correction to Enthalpy | 0.493151 |
| Thermal correction to Gibbs energy | 0.402719 |
