| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OCC(=O)N2CCOCC2)/C=C(/C#N)\C3[NH+]=c4ccccc4=[NH+]3 |
| Molar mass | 434.19541 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 4.10263 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.511844 |
| InChI | InChI=1/C24H26N4O4/c1-2-31-22-14-17(7-8-21(22)32-16-23(29)28-9-11-30-12-10-28)13-18(15-25)24-26-19-5-3-4-6-20(19)27-24/h3-8,13-14,24,26-27H,2,9-12,16H2,1H3 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1440.053903 |
| Input SMILES | CCOc1cc(ccc1OCC(=O)N1CCOCC1)/C=C(\C1[NH+]=c2c(=[NH+]1)cccc2)/C#N |
| Number of orbitals | 532 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C24H26N4O4/c1-2-31-22-14-17(7-8-21(22)32-16-23(29)28-9-11-30-12-10-28)13-18(15-25)24-26-19-5-3-4-6-20(19)27-24/h3-8,13-14,24,26-27H,2,9-12,16H2,1H3 |
| Total Energy | -1440.026283 |
| Entropy | 3.088814D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1440.025339 |
| Standard InChI Key | InChIKey=NSSQNBQWMWNGGZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OCC(=O)N2CCOCC2)C=C(C#N)C3N[C]4C=CC=C[C]4N3 |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OCC(=O)N1CCOCC1)[CH]=C(\[C@@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]1)/C#N |
| Gibbs energy | -1440.117432 |
| Thermal correction to Energy | 0.539464 |
| Thermal correction to Enthalpy | 0.540408 |
| Thermal correction to Gibbs energy | 0.448315 |
