| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/C(=NNC(=O)CCC2=c3c(=[NH+]C2)cccc3)/C=C/c4ccccc4 |
| Molar mass | 420.20759 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.17231 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.512032 |
| InChI | InChI=1/C28H26N3O/c32-28(20-17-24-21-29-27-14-8-7-13-26(24)27)31-30-25(18-15-22-9-3-1-4-10-22)19-16-23-11-5-2-6-12-23/h1-16,18-19,29H,17,20-21H2,(H,31,32)/b18-15+,19-16+/f/h31H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1312.897661 |
| Input SMILES | O=C(CCC1=c2ccccc2=[NH+]C1)NN=C(/C=C/c1ccccc1)/C=C/c1ccccc1 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C28H26N3O/c32-28(20-17-24-21-29-27-14-8-7-13-26(24)27)31-30-25(18-15-22-9-3-1-4-10-22)19-16-23-11-5-2-6-12-23/h1-16,18-19,29H,17,20-21H2,(H,31,32)/b18-15+,19-16+ |
| Total Energy | -1312.870808 |
| Entropy | 3.155593D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1312.869863 |
| Standard InChI Key | InChIKey=PXFONAVCMNIWBK-GTLAIDDRSA-N |
| Final Isomeric SMILES | O=C(CCC1=C2C=CC=C[C]2NC1)N\N=C(/C=C/[C]3[CH][CH][CH][CH][CH]3)\C=C\[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(CCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)N/N=C(\C=C\[C]1[CH][CH][CH][CH][CH]1)/C=C/[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1312.963947 |
| Thermal correction to Energy | 0.538886 |
| Thermal correction to Enthalpy | 0.53983 |
| Thermal correction to Gibbs energy | 0.445747 |
