| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1[C@@H]2C(=C(C(=O)N2CCN3CCOCC3)[O-])C(=O)c4ccc5c(c4)OCCO5)[N+](=O)[O-] |
| Molar mass | 494.15634 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.24825 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.508665 |
| InChI | InChI=1/C25H24N3O8/c29-23(17-3-6-19-20(15-17)36-14-13-35-19)21-22(16-1-4-18(5-2-16)28(32)33)27(25(31)24(21)30)8-7-26-9-11-34-12-10-26/h1-6,15,22H,7-14H2/t22-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1722.311379 |
| Input SMILES | O=C1C(=C([C@H](N1CCN1CCOCC1)c1ccc(cc1)[N+](=O)[O-])C(=O)c1ccc2c(c1)OCCO2)[O-] |
| Number of orbitals | 588 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C25H24N3O8/c29-23(17-3-6-19-20(15-17)36-14-13-35-19)21-22(16-1-4-18(5-2-16)28(32)33)27(25(31)24(21)30)8-7-26-9-11-34-12-10-26/h1-6,15,22H,7-14H2/t22-/m1/s1 |
| Total Energy | -1722.282435 |
| Entropy | 3.218447D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1722.28149 |
| Standard InChI Key | InChIKey=SPXBSXRMGXTCSQ-JOCHJYFZSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C](C(=O)[C]3[CH][CH][C]4OCCO[C]4[CH]3)C(=O)C(=O)N2CCN5CCOCC5 |
| SMILES | O=C1[C](=O)[C]([C](=O)[C]2[CH][CH][C]3[C]([CH]2)OCCO3)[C@H](N1CCN1CCOCC1)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O] |
| Gibbs energy | -1722.377448 |
| Thermal correction to Energy | 0.53761 |
| Thermal correction to Enthalpy | 0.538554 |
| Thermal correction to Gibbs energy | 0.442596 |
