| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1[C@H]([C@@]2(C=C(C=C(N2[C@@H]1C#N)c3ccccc3)c4ccccc4)c5ccccc5)C=O |
| Molar mass | 416.18886 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44174 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.487734 |
| InChI | InChI=1/C29H24N2O/c1-21-26(20-32)29(25-15-9-4-10-16-25)18-24(22-11-5-2-6-12-22)17-27(31(29)28(21)19-30)23-13-7-3-8-14-23/h2-18,20-21,26,28H,1H3/t21-,26-,28-,29-/m1/s1 |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1295.398789 |
| Input SMILES | N#C[C@@H]1[C@H](C)[C@H]([C@]2(N1C(=CC(=C2)c1ccccc1)c1ccccc1)c1ccccc1)C=O |
| Number of orbitals | 528 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C29H24N2O/c1-21-26(20-32)29(25-15-9-4-10-16-25)18-24(22-11-5-2-6-12-22)17-27(31(29)28(21)19-30)23-13-7-3-8-14-23/h2-18,20-21,26,28H,1H3/t21-,26-,28-,29-/m1/s1 |
| Total Energy | -1295.373718 |
| Entropy | 2.800302D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1295.372773 |
| Standard InChI Key | InChIKey=DIXSCNWYMGSGQB-WTURZTNBSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](C#N)N2C(=CC(=C[C@@]2([C]3[CH][CH][CH][CH][CH]3)[C@@H]1C=O)[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | N#C[C@@H]1[C@H](C)[C@H]([C@]2(N1C(=CC(=C2)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)C=O |
| Gibbs energy | -1295.456264 |
| Thermal correction to Energy | 0.512805 |
| Thermal correction to Enthalpy | 0.513749 |
| Thermal correction to Gibbs energy | 0.430259 |
