| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C(=O)[O-])N/N=C/2\C(=NN(C2=O)C(=S)N)c3ccc(cc3)[N+](=O)[O-] |
| Molar mass | 411.05116 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.76063 |
| Number of basis functions | 461 |
| Zero Point Vibrational Energy | 0.299302 |
| InChI | InChI=1/C17H12N6O5S/c18-17(29)22-15(24)14(20-19-12-4-2-1-3-11(12)16(25)26)13(21-22)9-5-7-10(8-6-9)23(27)28/h1-8,19,29H,18H2 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1748.283703 |
| Input SMILES | NC(=S)N1N=C(/C(=N\Nc2ccccc2C(=O)[O-])/C1=O)c1ccc(cc1)[N+](=O)[O-] |
| Number of orbitals | 461 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C17H12N6O5S/c18-17(29)22-15(24)14(20-19-12-4-2-1-3-11(12)16(25)26)13(21-22)9-5-7-10(8-6-9)23(27)28/h1-8,19,29H,18H2 |
| Total Energy | -1748.260981 |
| Entropy | 2.675868D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1748.260037 |
| Standard InChI Key | InChIKey=NRBIRWNKBIVRSS-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C](S)N1N=C([C]2[CH][CH][C]([CH][CH]2)N([O])[O])[C]([N]N[C]3[CH][CH][CH][CH][C]3C([O])=O)C1=O |
| SMILES | [NH2][C](S)N1N=C([C]([N][NH][C]2[CH][CH][CH][CH][C]2[C]([O])=O)C1=O)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O] |
| Gibbs energy | -1748.339818 |
| Thermal correction to Energy | 0.322024 |
| Thermal correction to Enthalpy | 0.322969 |
| Thermal correction to Gibbs energy | 0.243188 |
