| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccn2c1nc(c(c2=O)/C=N/Nc3c(c(ncn3)N)[N+](=O)[O-])NCc4ccco4 |
| Molar mass | 437.156 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.12117 |
| Number of basis functions | 518 |
| Zero Point Vibrational Energy | 0.421782 |
| InChI | InChI=1/C19H19N9O4/c1-11-4-2-6-27-18(11)25-16(21-8-12-5-3-7-32-12)13(19(27)29)9-24-26-17-14(28(30)31)15(20)22-10-23-17/h2-7,9-10,27H,8H2,1H3,(H2,21,25,29)(H3,20,22,23,26)/b24-9+/f/h21,25-26H,20H2 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1519.32397 |
| Input SMILES | [O-][N+](=O)c1c(N/N=C/c2c(NCc3ccco3)nc3n(c2=O)cccc3C)ncnc1N |
| Number of orbitals | 518 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C19H19N9O4/c1-11-4-2-6-27-18(11)25-16(21-8-12-5-3-7-32-12)13(19(27)29)9-24-26-17-14(28(30)31)15(20)22-10-23-17/h2-7,9-10,27H,8H2,1H3,(H2,21,25,29)(H3,20,22,23,26)/b24-9+ |
| Total Energy | -1519.297235 |
| Entropy | 3.044743D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1519.296291 |
| Standard InChI Key | InChIKey=MHSDYBGVBDJHBL-PGGKNCGUSA-N |
| Final Isomeric SMILES | C[C]1[CH]C=C[NH]2[C]1N[C](NCc3occc3)[C](\C=N\N[C]4[N][CH][N][C](N)[C]4N([O])[O])C2=O |
| SMILES | C[C]1[CH][CH]=C[NH]2[C]1N[C]([C]([C]2=O)/C=N/[NH][C]1[N][CH][N][C]([C]1[N]([O])[O])[NH2])NCC1=[CH][CH]=CO1 |
| Gibbs energy | -1519.38707 |
| Thermal correction to Energy | 0.448517 |
| Thermal correction to Enthalpy | 0.449461 |
| Thermal correction to Gibbs energy | 0.358682 |
