| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/C(=O)N/C(=C\c2cccc(c2)[N+](=O)[O-])/C(=O)NCCC3=NC4=CC=CCC4=N3 |
| Molar mass | 481.175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.82459 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.496365 |
| InChI | InChI=1/C27H23N5O4/c33-26(14-13-19-7-2-1-3-8-19)31-24(18-20-9-6-10-21(17-20)32(35)36)27(34)28-16-15-25-29-22-11-4-5-12-23(22)30-25/h1-11,13-14,17-18H,12,15-16H2,(H,28,34)(H,31,33)/b14-13+,24-18-/f/h28,31H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1606.90761 |
| Input SMILES | O=C(N/C(=C\c1cccc(c1)[N+](=O)[O-])/C(=O)NCCC1=NC2=CC=CCC2=N1)/C=C/c1ccccc1 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C27H23N5O4/c33-26(14-13-19-7-2-1-3-8-19)31-24(18-20-9-6-10-21(17-20)32(35)36)27(34)28-16-15-25-29-22-11-4-5-12-23(22)30-25/h1-11,13-14,17-18H,12,15-16H2,(H,28,34)(H,31,33)/b14-13+,24-18- |
| Total Energy | -1606.877731 |
| Entropy | 3.433171D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1606.876787 |
| Standard InChI Key | InChIKey=CZBUEOYFQOCDHD-RVRBGEHOSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C]([CH]1)\C=C(/NC(=O)\C=C\[C]2[CH][CH][CH][CH][CH]2)C(=O)NCCC3=NC4=CC=CCC4=N3 |
| SMILES | O=C(N/C(=C\[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])/C(=O)NCCC1=NC2=CC=CCC2=N1)/C=C/[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1606.979147 |
| Thermal correction to Energy | 0.526244 |
| Thermal correction to Enthalpy | 0.527188 |
| Thermal correction to Gibbs energy | 0.424828 |
