| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2cc(nc(n2)n3c(cc(n3)c4ccco4)NC(=O)c5cc(ccc5[N+](=O)[O-])Cl)[O-] |
| Molar mass | 501.07142 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.78159 |
| Number of basis functions | 572 |
| Zero Point Vibrational Energy | 0.380862 |
| InChI | InChI=1/C24H14ClN6O5/c25-15-8-9-19(31(34)35)16(11-15)23(33)27-21-12-18(20-7-4-10-36-20)29-30(21)24-26-17(13-22(32)28-24)14-5-2-1-3-6-14/h1-13H,(H,27,33)/f/h27H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2077.024579 |
| Input SMILES | [O-]c1nc(nc(c1)c1ccccc1)n1nc(cc1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccco1 |
| Number of orbitals | 572 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C24H14ClN6O5/c25-15-8-9-19(31(34)35)16(11-15)23(33)27-21-12-18(20-7-4-10-36-20)29-30(21)24-26-17(13-22(32)28-24)14-5-2-1-3-6-14/h1-13H,(H,27,33) |
| Total Energy | -2076.99759 |
| Entropy | 3.057488D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2076.996646 |
| Standard InChI Key | InChIKey=WRPKPGVKGYTVND-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C](Cl)[CH][C]1C(=O)NC2=C[C]([N]N2[C]3[N][C]([CH]C(=O)[N]3)[C]4[CH][CH][CH][CH][CH]4)c5occc5 |
| SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)C(=O)NC1=[CH][C]([N][N]1[C]1[N][C](=O)[CH][C]([N]1)[C]1[CH][CH][CH][CH][CH]1)C1=[CH][CH]=CO1)[N]([O])[O] |
| Gibbs energy | -2077.087805 |
| Thermal correction to Energy | 0.407852 |
| Thermal correction to Enthalpy | 0.408796 |
| Thermal correction to Gibbs energy | 0.317637 |
