| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)c1cc(ccc1N2CCC[C@@H]2c3ccc4c(c3)OCCO4)[N+](=O)[O-] |
| Molar mass | 384.13214 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.24147 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.412894 |
| InChI | InChI=1/C20H20N2O6/c1-26-20(23)15-12-14(22(24)25)5-6-17(15)21-8-2-3-16(21)13-4-7-18-19(11-13)28-10-9-27-18/h4-7,11-12,16H,2-3,8-10H2,1H3/t16-/m1/s1 |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1326.549099 |
| Input SMILES | COC(=O)c1cc(ccc1N1CCC[C@@H]1c1ccc2c(c1)OCCO2)[N+](=O)[O-] |
| Number of orbitals | 460 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C20H20N2O6/c1-26-20(23)15-12-14(22(24)25)5-6-17(15)21-8-2-3-16(21)13-4-7-18-19(11-13)28-10-9-27-18/h4-7,11-12,16H,2-3,8-10H2,1H3/t16-/m1/s1 |
| Total Energy | -1326.5267 |
| Entropy | 2.596579D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1326.525756 |
| Standard InChI Key | InChIKey=JDUZSUNLMRHMPW-MRXNPFEDSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][C]([CH][CH][C]1N2CCC[C@@H]2[C]3[CH][CH][C]4OCCO[C]4[CH]3)N([O])[O] |
| SMILES | COC(=O)[C]1[CH][C]([CH][CH][C]1[N@]1CCC[C@@H]1[C]1[CH][CH][C]2[C]([CH]1)OCCO2)[N]([O])[O] |
| Gibbs energy | -1326.603173 |
| Thermal correction to Energy | 0.435293 |
| Thermal correction to Enthalpy | 0.436237 |
| Thermal correction to Gibbs energy | 0.35882 |
