| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)C)n2cc(cc(c2=O)C#N)C(=O)c3cc(ccc3O)Cl)C |
| Molar mass | 392.09277 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63657 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.366142 |
| InChI | InChI=1/C22H17ClN2O3/c1-12-6-13(2)20(14(3)7-12)25-11-16(8-15(10-24)22(25)28)21(27)18-9-17(23)4-5-19(18)26/h4-9,11,26H,1-3H3 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1635.620688 |
| Input SMILES | N#Cc1cc(cn(c1=O)c1c(C)cc(cc1C)C)C(=O)c1cc(Cl)ccc1O |
| Number of orbitals | 458 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C22H17ClN2O3/c1-12-6-13(2)20(14(3)7-12)25-11-16(8-15(10-24)22(25)28)21(27)18-9-17(23)4-5-19(18)26/h4-9,11,26H,1-3H3 |
| Total Energy | -1635.596038 |
| Entropy | 2.802918D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1635.595094 |
| Standard InChI Key | InChIKey=YLGNATWOSMXERZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C]([C](C)[CH]1)N2[CH][C](C=C(C#N)C2=O)C(=O)[C]3[CH][C](Cl)[CH][CH][C]3O |
| SMILES | N#CC1=[CH][C]([CH]N(C1=O)[C]1[C]([CH][C]([CH][C]1C)C)C)C(=O)[C]1[CH][C]([CH][CH][C]1O)Cl |
| Gibbs energy | -1635.678663 |
| Thermal correction to Energy | 0.390792 |
| Thermal correction to Enthalpy | 0.391736 |
| Thermal correction to Gibbs energy | 0.308167 |
