| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)[C@@H]1[C@H](N(NN1)c2c(non2)N)CS[C@@H]3[NH+]=c4ccc(cc4=[NH+]3)[N+](=O)[O-] |
| Molar mass | 423.10734 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 4.73066 |
| Number of basis functions | 473 |
| Zero Point Vibrational Energy | 0.37789 |
| InChI | InChI=1/C14H17N9O5S/c1-27-13(24)10-9(22(21-18-10)12-11(15)19-28-20-12)5-29-14-16-7-3-2-6(23(25)26)4-8(7)17-14/h2-4,9-10,14,16-18,21H,5H2,1H3,(H2,15,19)/t9-,10+,14-/m1/s1/f/h15H2 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1800.599727 |
| Input SMILES | COC(=O)[C@H]1NNN([C@@H]1CS[C@H]1[NH+]=c2c(=[NH+]1)ccc(c2)[N+](=O)[O-])c1nonc1N |
| Number of orbitals | 473 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C14H17N9O5S/c1-27-13(24)10-9(22(21-18-10)12-11(15)19-28-20-12)5-29-14-16-7-3-2-6(23(25)26)4-8(7)17-14/h2-4,9-10,14,16-18,21H,5H2,1H3,(H2,15,19)/t9-,10+,14-/m1/s1 |
| Total Energy | -1800.575454 |
| Entropy | 2.784270D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1800.574509 |
| Standard InChI Key | InChIKey=BBLIJYQUSUKQAO-ISTVAULSSA-N |
| Final Isomeric SMILES | CO[C]([O])[C@H]1NNN([C]2[N]O[N][C]2N)[C@@H]1CS[C@@H]3N[C]4C=CC(=C[C]4N3)N([O])[O] |
| SMILES | C[O][C]([O])[C@H]1NN[N@]([C@@H]1CS[C@@H]1[NH][C]2[CH]=CC(=C[C]2[NH]1)[N]([O])[O])[C]1[N]O[N][C]1N |
| Gibbs energy | -1800.657522 |
| Thermal correction to Energy | 0.402163 |
| Thermal correction to Enthalpy | 0.403107 |
| Thermal correction to Gibbs energy | 0.320094 |
