| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1[N+](=O)[O-])nc(n2C(=O)[O-])SCC(=O)N/N=C/C=C/c3ccc(o3)[N+](=O)[O-] |
| Molar mass | 459.03591 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.82756 |
| Number of basis functions | 506 |
| Zero Point Vibrational Energy | 0.311783 |
| InChI | InChI=1/C17H11N6O8S/c24-14(20-18-7-1-2-11-4-6-15(31-11)23(29)30)9-32-16-19-12-8-10(22(27)28)3-5-13(12)21(16)17(25)26/h1-8H,9H2,(H,20,24)/b2-1?,18-7+/f/h20H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1972.742723 |
| Input SMILES | O=C(CSc1nc2c(n1C(=O)[O-])ccc(c2)[N+](=O)[O-])N/N=C/C=C/c1ccc(o1)[N+](=O)[O-] |
| Number of orbitals | 506 |
| Number of virtual orbitals | 388 |
| Standard InChI | InChI=1S/C17H11N6O8S/c24-14(20-18-7-1-2-11-4-6-15(31-11)23(29)30)9-32-16-19-12-8-10(22(27)28)3-5-13(12)21(16)17(25)26/h1-8H,9H2,(H,20,24)/b2-1?,18-7+ |
| Total Energy | -1972.716187 |
| Entropy | 3.115814D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1972.715242 |
| Standard InChI Key | InChIKey=WGDOJJNZZLDBJN-BRPJBHEUSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]2[C]([CH]1)[N][C](SCC(=O)N\N=C\C=Cc3oc(cc3)N([O])[O])N2[C](=O)=O |
| SMILES | O=C(CS[C]1[N][C]2[C]([CH][CH][C]([CH]2)[N]([O])[O])[N]1[C](=O)=O)N/N=C/C=[CH][C]1=[CH][CH]=C(O1)[N]([O])[O] |
| Gibbs energy | -1972.80814 |
| Thermal correction to Energy | 0.338319 |
| Thermal correction to Enthalpy | 0.339264 |
| Thermal correction to Gibbs energy | 0.246366 |
