| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2=C(C[NH+]=c2cc1)/C=C/C(=O)c3ccc(cc3)C(=O)/C=C/C4=c5c(=[NH+]C4)cccc5 |
| Molar mass | 418.16813 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.53505 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.464558 |
| InChI | InChI=1/C28H22N2O2/c31-27(15-13-21-17-29-25-7-3-1-5-23(21)25)19-9-11-20(12-10-19)28(32)16-14-22-18-30-26-8-4-2-6-24(22)26/h1-16,29-30H,17-18H2 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1330.79344 |
| Input SMILES | O=C(c1ccc(cc1)C(=O)/C=C/C1=c2ccccc2=[NH+]C1)/C=C/C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C28H22N2O2/c31-27(15-13-21-17-29-25-7-3-1-5-23(21)25)19-9-11-20(12-10-19)28(32)16-14-22-18-30-26-8-4-2-6-24(22)26/h1-16,29-30H,17-18H2 |
| Total Energy | -1330.76819 |
| Entropy | 2.922556D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1330.767246 |
| Standard InChI Key | InChIKey=RIGLMELPAJVGCY-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(\C=C\C1=C2C=CC=C[C]2NC1)[C]3[CH][CH][C]([CH][CH]3)C(=O)\C=C\C4=C5C=CC=C[C]5NC4 |
| SMILES | O=C([C]1[CH][CH][C]([CH][CH]1)C(=O)/C=C/C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)/C=C/C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1330.854382 |
| Thermal correction to Energy | 0.489807 |
| Thermal correction to Enthalpy | 0.490751 |
| Thermal correction to Gibbs energy | 0.403615 |
