| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H]1C/C(=C\c2ccc(cc2)OC)/C3=C(C1)[C@@H](C(=C(O3)N)C#N)c4ccc(cc4)OC |
| Molar mass | 428.20999 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48963 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.534029 |
| InChI | InChI=1/C27H28N2O3/c1-4-17-13-20(14-18-5-9-21(30-2)10-6-18)26-23(15-17)25(24(16-28)27(29)32-26)19-7-11-22(31-3)12-8-19/h5-12,14,17,25H,4,13,15,29H2,1-3H3/b20-14+/t17-,25-/m0/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1371.655977 |
| Input SMILES | COc1ccc(cc1)/C=C/1\C[C@H](CC)CC2=C1OC(=C([C@H]2c1ccc(cc1)OC)C#N)N |
| Number of orbitals | 536 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C27H28N2O3/c1-4-17-13-20(14-18-5-9-21(30-2)10-6-18)26-23(15-17)25(24(16-28)27(29)32-26)19-7-11-22(31-3)12-8-19/h5-12,14,17,25H,4,13,15,29H2,1-3H3/b20-14+/t17-,25-/m0/s1 |
| Total Energy | -1371.627726 |
| Entropy | 3.060842D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1371.626782 |
| Standard InChI Key | InChIKey=AMUHCGRCIZRDEU-QKYNSWKVSA-N |
| Final Isomeric SMILES | CC[C@H]1C\C(=C/[C]2[CH][CH][C]([CH][CH]2)OC)C3=C(C1)[C@H]([C]4[CH][CH][C]([CH][CH]4)OC)C(=C(N)O3)C#N |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)/C=C/1\C[C@H](CC)CC2=C1OC(=C([C@H]2[C]1[CH][CH][C]([CH][CH]1)OC)C#N)N |
| Gibbs energy | -1371.718041 |
| Thermal correction to Energy | 0.562279 |
| Thermal correction to Enthalpy | 0.563224 |
| Thermal correction to Gibbs energy | 0.471964 |
