| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C(=N\NC(=O)[C@@H]1C=C(N=N1)c2ccc3c4c2cccc4CC3)/c5ccc(cc5)[N+](=O)[O-] |
| Molar mass | 425.14879 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.96499 |
| Number of basis functions | 518 |
| Zero Point Vibrational Energy | 0.42417 |
| InChI | InChI=1/C24H19N5O3/c1-14(15-7-10-18(11-8-15)29(31)32)25-28-24(30)22-13-21(26-27-22)19-12-9-17-6-5-16-3-2-4-20(19)23(16)17/h2-4,7-13,22H,5-6H2,1H3,(H,28,30)/b25-14+/t22-/m0/s1/f/h28H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1416.129744 |
| Input SMILES | O=C([C@H]1N=NC(=C1)c1ccc2c3c1cccc3CC2)N/N=C(/c1ccc(cc1)[N+](=O)[O-])\C |
| Number of orbitals | 518 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C24H19N5O3/c1-14(15-7-10-18(11-8-15)29(31)32)25-28-24(30)22-13-21(26-27-22)19-12-9-17-6-5-16-3-2-4-20(19)23(16)17/h2-4,7-13,22H,5-6H2,1H3,(H,28,30)/b25-14+/t22-/m0/s1 |
| Total Energy | -1416.105064 |
| Entropy | 2.873050D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1416.10412 |
| Standard InChI Key | InChIKey=BODNSMJJMKSBQZ-PWYGXMRTSA-N |
| Final Isomeric SMILES | CC(=N/NC(=O)[C@@H]1C=C(N=N1)[C]2[CH]C=C3CCC4=CC=C[C]2[C]34)\[C]5[CH][CH][C]([CH][CH]5)N([O])[O] |
| SMILES | O=C([C@H]1N=NC(=C1)[C]1[CH][CH]=[C]2[C]3[C]1[CH]=[CH][CH]=[C]3CC2)N/N=C(/[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])\C |
| Gibbs energy | -1416.18978 |
| Thermal correction to Energy | 0.44885 |
| Thermal correction to Enthalpy | 0.449794 |
| Thermal correction to Gibbs energy | 0.364133 |
