| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)Oc1c(cc(cc1Br)/C=C(\C#N)/C(=O)NCCc2c[nH]c3c2cccc3)OCC |
| Molar mass | 509.1314 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.80308 |
| Number of basis functions | 566 |
| Zero Point Vibrational Energy | 0.533033 |
| InChI | InChI=1/C26H28BrN3O3/c1-4-17(3)33-25-22(27)13-18(14-24(25)32-5-2)12-20(15-28)26(31)29-11-10-19-16-30-23-9-7-6-8-21(19)23/h6-9,12-14,16-17,30H,4-5,10-11H2,1-3H3,(H,29,31)/b20-12+/t17-/m1/s1/f/h29H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -3958.167209 |
| Input SMILES | CCOc1cc(/C=C(/C(=O)NCCc2c[nH]c3c2cccc3)\C#N)cc(c1O[C@@H](CC)C)Br |
| Number of orbitals | 566 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C26H28BrN3O3/c1-4-17(3)33-25-22(27)13-18(14-24(25)32-5-2)12-20(15-28)26(31)29-11-10-19-16-30-23-9-7-6-8-21(19)23/h6-9,12-14,16-17,30H,4-5,10-11H2,1-3H3,(H,29,31)/b20-12+/t17-/m1/s1 |
| Total Energy | -3958.136005 |
| Entropy | 3.388932D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3958.135061 |
| Standard InChI Key | InChIKey=WRICQQLPLBYPCS-XNHPLOEXSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][C](Br)[C]1O[C@H](C)CC)\C=C(C#N)\C(=O)NCCC2=CN[C]3[CH][CH][CH][CH][C]23 |
| SMILES | CCO[C]1[CH][C]([CH][C]([C]1O[C@@H](CC)C)Br)/C=C(/C(=O)NCC[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)\C#N |
| Gibbs energy | -3958.236102 |
| Thermal correction to Energy | 0.564237 |
| Thermal correction to Enthalpy | 0.565181 |
| Thermal correction to Gibbs energy | 0.46414 |
