| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C2=C(O[C@@H]([C@H]2C#N)c3c[nH]c4c3cccc4)NC(C)(C)C |
| Molar mass | 371.19976 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.21209 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.472801 |
| InChI | InChI=1/C24H25N3O/c1-15-9-11-16(12-10-15)21-18(13-25)22(28-23(21)27-24(2,3)4)19-14-26-20-8-6-5-7-17(19)20/h5-12,14,18,22,26-27H,1-4H3/t18-,22-/m0/s1 |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1161.125973 |
| Input SMILES | N#C[C@H]1C(=C(O[C@@H]1c1c[nH]c2c1cccc2)NC(C)(C)C)c1ccc(cc1)C |
| Number of orbitals | 470 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C24H25N3O/c1-15-9-11-16(12-10-15)21-18(13-25)22(28-23(21)27-24(2,3)4)19-14-26-20-8-6-5-7-17(19)20/h5-12,14,18,22,26-27H,1-4H3/t18-,22-/m0/s1 |
| Total Energy | -1161.10144 |
| Entropy | 2.818615D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1161.100496 |
| Standard InChI Key | InChIKey=FCEMRRQSXFVRNR-AVRDEDQJSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C2=C(NC(C)(C)C)O[C@@H]([C@H]2C#N)C3=CN[C]4[CH][CH][CH][CH][C]34 |
| SMILES | N#C[C@H]1C(=C(O[C@@H]1[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)NC(C)(C)C)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1161.184533 |
| Thermal correction to Energy | 0.497335 |
| Thermal correction to Enthalpy | 0.498279 |
| Thermal correction to Gibbs energy | 0.414242 |
