| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)-c3ccccc3C2COC(=O)[C@@](CC(=O)[O-])(c4cccc(c4)[N+](=O)[O-])N |
| Molar mass | 431.12431 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33154 |
| Number of basis functions | 518 |
| Zero Point Vibrational Energy | 0.422677 |
| InChI | InChI=1/C24H19N2O6/c25-24(13-22(27)28,15-6-5-7-16(12-15)26(30)31)23(29)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14,25H2/t24-/m1/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1477.524924 |
| Input SMILES | [O-]C(=O)C[C@@](c1cccc(c1)[N+](=O)[O-])(C(=O)OCC1c2ccccc2-c2c1cccc2)N |
| Number of orbitals | 518 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C24H19N2O6/c25-24(13-22(27)28,15-6-5-7-16(12-15)26(30)31)23(29)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14,25H2/t24-/m1/s1 |
| Total Energy | -1477.500089 |
| Entropy | 2.855241D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1477.499145 |
| Standard InChI Key | InChIKey=OXRYYEHJALTBNE-XMMPIXPASA-N |
| Final Isomeric SMILES | N[C@](C[C]([O])[O])([C]1[CH][CH][CH][C]([CH]1)N([O])[O])C(=O)OCC2[C]3[CH][CH][CH][CH][C]3[C]4[CH][CH][CH][CH][C]24 |
| SMILES | O=C([C@]([C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])(C[C]([O])[O])N)OC[C@@H]1[C]2[CH][CH][CH][CH][C]2[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1477.584274 |
| Thermal correction to Energy | 0.447512 |
| Thermal correction to Enthalpy | 0.448456 |
| Thermal correction to Gibbs energy | 0.363327 |
