| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CCCOc2cccc3c2N[C@H]([C@H]4[C@@H]3C=CC4)c5cc(ccc5O)[N+](=O)[O-] |
| Molar mass | 442.18926 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16691 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.519933 |
| InChI | InChI=1/C27H26N2O4/c30-24-15-14-19(29(31)32)17-23(24)26-21-11-4-10-20(21)22-12-5-13-25(27(22)28-26)33-16-6-9-18-7-2-1-3-8-18/h1-5,7-8,10,12-15,17,20-21,26,28,30H,6,9,11,16H2/t20-,21+,26+/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1445.287933 |
| Input SMILES | Oc1ccc(cc1[C@@H]1Nc2c(OCCCc3ccccc3)cccc2[C@@H]2[C@H]1CC=C2)[N+](=O)[O-] |
| Number of orbitals | 547 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C27H26N2O4/c30-24-15-14-19(29(31)32)17-23(24)26-21-11-4-10-20(21)22-12-5-13-25(27(22)28-26)33-16-6-9-18-7-2-1-3-8-18/h1-5,7-8,10,12-15,17,20-21,26,28,30H,6,9,11,16H2/t20-,21+,26+/m0/s1 |
| Total Energy | -1445.26217 |
| Entropy | 2.934194D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1445.261226 |
| Standard InChI Key | InChIKey=FJWJUCCEFZAIIH-LZCXECNNSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C](O)[C]([CH]1)[C@@H]2N[C]3[C]([CH][CH][CH][C]3[C@H]4C=CC[C@@H]24)OCCC[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O[C]1[CH][CH][C]([CH][C]1[C@@H]1N[C]2[C]([CH][CH][CH][C]2[C@@H]2[C@H]1CC=C2)OCCC[C]1[CH][CH][CH][CH][CH]1)[N]([O])[O] |
| Gibbs energy | -1445.348709 |
| Thermal correction to Energy | 0.545696 |
| Thermal correction to Enthalpy | 0.54664 |
| Thermal correction to Gibbs energy | 0.459157 |
