| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(ccc(c1)[N+](=O)[O-])/C=N/NC(=O)[C@H](O)[C@H](O)C(=O)N/N=C/c2ccc(cc2)[N+](=O)[O-] |
| Molar mass | 444.10296 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.43467 |
| Number of basis functions | 512 |
| Zero Point Vibrational Energy | 0.380768 |
| InChI | InChI=1/C18H16N6O8/c25-15(17(27)21-19-9-11-1-5-13(6-2-11)23(29)30)16(26)18(28)22-20-10-12-3-7-14(8-4-12)24(31)32/h1-10,15-16,25-26H,(H,21,27)(H,22,28)/b19-9+,20-10+/t15-,16+/f/h21-22H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1615.866263 |
| Input SMILES | O[C@H]([C@@H](C(=O)N/N=C/c1ccc(cc1)[N+](=O)[O-])O)C(=O)N/N=C/c1ccc(cc1)[N+](=O)[O-] |
| Number of orbitals | 512 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C18H16N6O8/c25-15(17(27)21-19-9-11-1-5-13(6-2-11)23(29)30)16(26)18(28)22-20-10-12-3-7-14(8-4-12)24(31)32/h1-10,15-16,25-26H,(H,21,27)(H,22,28)/b19-9+,20-10+/t15-,16+ |
| Total Energy | -1615.839293 |
| Entropy | 3.099748D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1615.838349 |
| Standard InChI Key | InChIKey=XTTJLCFPOGYENG-WONSDZLVSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]([CH][CH]1)/C=N/NC(=O)[C@@H](O)[C@@H](O)C(=O)N\N=C\[C]2[CH][CH][C]([CH][CH]2)N([O])[O] |
| SMILES | O[C@H]([C@@H](C(=O)N/N=C/[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])O)C(=O)N/N=C/[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O] |
| Gibbs energy | -1615.930768 |
| Thermal correction to Energy | 0.407738 |
| Thermal correction to Enthalpy | 0.408683 |
| Thermal correction to Gibbs energy | 0.316264 |
