| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCCN1[C@H](C(=C(C1=O)[O-])C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)[N+](=O)[O-] |
| Molar mass | 453.12979 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.11655 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.44956 |
| InChI | InChI=1/C23H21N2O8/c1-31-9-3-8-24-20(14-4-2-5-16(12-14)25(29)30)19(22(27)23(24)28)21(26)15-6-7-17-18(13-15)33-11-10-32-17/h2,4-7,12-13,20H,3,8-11H2,1H3/t20-/m0/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1590.443118 |
| Input SMILES | COCCCN1C(=O)C(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)c1ccc2c(c1)OCCO2)[O-] |
| Number of orbitals | 537 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C23H21N2O8/c1-31-9-3-8-24-20(14-4-2-5-16(12-14)25(29)30)19(22(27)23(24)28)21(26)15-6-7-17-18(13-15)33-11-10-32-17/h2,4-7,12-13,20H,3,8-11H2,1H3/t20-/m0/s1 |
| Total Energy | -1590.415367 |
| Entropy | 3.090693D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1590.414423 |
| Standard InChI Key | InChIKey=NKVKSGVCRPBBQG-FQEVSTJZSA-N |
| Final Isomeric SMILES | COCCCN1[C@@H]([C]2[CH][CH][CH][C]([CH]2)N([O])[O])[C](C(=O)[C]3[CH][CH][C]4OCCO[C]4[CH]3)C(=O)C1=O |
| SMILES | COCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]3[C]([CH]2)OCCO3)[C@@H]1[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])=O |
| Gibbs energy | -1590.506572 |
| Thermal correction to Energy | 0.477311 |
| Thermal correction to Enthalpy | 0.478256 |
| Thermal correction to Gibbs energy | 0.386107 |
