| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OCc2cc(cc3c2OCOC3)[N+](=O)[O-])/C=N/Nc4cccc(c4)C(=O)[O-] |
| Molar mass | 492.14069 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.34783 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.479426 |
| InChI | InChI=1/C25H22N3O8/c1-2-34-23-8-16(12-26-27-20-5-3-4-17(9-20)25(29)30)6-7-22(23)35-14-19-11-21(28(31)32)10-18-13-33-15-36-24(18)19/h3-12,27H,2,13-15H2,1H3/b26-12+ |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1721.138078 |
| Input SMILES | CCOc1cc(/C=N/Nc2cccc(c2)C(=O)[O-])ccc1OCc1cc(cc2c1OCOC2)[N+](=O)[O-] |
| Number of orbitals | 584 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C25H22N3O8/c1-2-34-23-8-16(12-26-27-20-5-3-4-17(9-20)25(29)30)6-7-22(23)35-14-19-11-21(28(31)32)10-18-13-33-15-36-24(18)19/h3-12,27H,2,13-15H2,1H3/b26-12+ |
| Total Energy | -1721.107898 |
| Entropy | 3.358444D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1721.106954 |
| Standard InChI Key | InChIKey=DGGRRAGOAUZHMS-RPPGKUMJSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC[C]2[CH][C]([CH][C]3COCO[C]23)N([O])[O])\C=N\N[C]4[CH][CH][CH][C]([CH]4)[C](=O)=O |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC[C]1[CH][C]([CH][C]2[C]1OCOC2)[N]([O])[O])/C=N/N[C]1[CH][CH][CH][C]([CH]1)[C](=O)=O |
| Gibbs energy | -1721.207086 |
| Thermal correction to Energy | 0.509606 |
| Thermal correction to Enthalpy | 0.51055 |
| Thermal correction to Gibbs energy | 0.410418 |
