| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)[N+](=O)[O-])/C=N/Nc2nc3c(=O)[nH]c(nc3n2[C@H]4[C@H]([C@@H]([C@@H](O4)CO)O)O)N |
| Molar mass | 446.12985 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.32772 |
| Number of basis functions | 516 |
| Zero Point Vibrational Energy | 0.410521 |
| InChI | InChI=1/C17H18N8O7/c18-16-21-13-10(14(29)22-16)20-17(24(13)15-12(28)11(27)9(6-26)32-15)23-19-5-7-2-1-3-8(4-7)25(30)31/h1-5,9,11-12,15,26-28H,6H2,(H,20,23)(H3,18,21,22,29)/b19-5+/t9-,11+,12-,15+/m0/s1/f/h22-23H,18H2 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1613.293526 |
| Input SMILES | OC[C@@H]1O[C@H]([C@H]([C@@H]1O)O)n1c(N/N=C/c2cccc(c2)[N+](=O)[O-])nc2c1nc(N)[nH]c2=O |
| Number of orbitals | 516 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C17H18N8O7/c18-16-21-13-10(14(29)22-16)20-17(24(13)15-12(28)11(27)9(6-26)32-15)23-19-5-7-2-1-3-8(4-7)25(30)31/h1-5,9,11-12,15,26-28H,6H2,(H,20,23)(H3,18,21,22,29)/b19-5+/t9-,11+,12-,15+/m0/s1 |
| Total Energy | -1613.266808 |
| Entropy | 2.949019D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1613.265863 |
| Standard InChI Key | InChIKey=CDZOFNXZEFGZRU-NTYDQJAHSA-N |
| Final Isomeric SMILES | N[C]1[N][C]2[C](N=C(N\N=C\[C]3[CH][CH][CH][C]([CH]3)N([O])[O])N2[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H]4O)C(=O)N1 |
| SMILES | OC[C@@H]1O[C@H]([C@H]([C@@H]1O)O)N1C(=[N][C]2[C]1[N][C](N)NC2=O)N/N=C/[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] |
| Gibbs energy | -1613.353788 |
| Thermal correction to Energy | 0.437239 |
| Thermal correction to Enthalpy | 0.438183 |
| Thermal correction to Gibbs energy | 0.350259 |
