| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(c(nc1[C@H]2CCOC(C2)(C)C)N)C#N)c3ccccc3OCCO |
| Molar mass | 381.20524 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.78188 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.495977 |
| InChI | InChI=1/C22H27N3O3/c1-14-19(16-6-4-5-7-18(16)27-11-9-26)17(13-23)21(24)25-20(14)15-8-10-28-22(2,3)12-15/h4-7,15,26H,8-12H2,1-3H3,(H2,24,25)/t15-/m0/s1/f/h24H2 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1236.25699 |
| Input SMILES | OCCOc1ccccc1c1c(C#N)c(N)nc(c1C)[C@H]1CCOC(C1)(C)C |
| Number of orbitals | 474 |
| Number of virtual orbitals | 372 |
| Standard InChI | InChI=1S/C22H27N3O3/c1-14-19(16-6-4-5-7-18(16)27-11-9-26)17(13-23)21(24)25-20(14)15-8-10-28-22(2,3)12-15/h4-7,15,26H,8-12H2,1-3H3,(H2,24,25)/t15-/m0/s1 |
| Total Energy | -1236.231162 |
| Entropy | 2.812578D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1236.230218 |
| Standard InChI Key | InChIKey=GZGYWJYPVXOJTD-HNNXBMFYSA-N |
| Final Isomeric SMILES | C[C]1[C]([N][C](N)[C](C#N)[C]1[C]2[CH][CH][CH][CH][C]2OCCO)[C@H]3CCOC(C)(C)C3 |
| SMILES | OCCO[C]1[CH][CH][CH][CH][C]1[C]1[C]([C]([N][C]([C]1C)[C@H]1CCOC(C1)(C)C)N)C#N |
| Gibbs energy | -1236.314075 |
| Thermal correction to Energy | 0.521805 |
| Thermal correction to Enthalpy | 0.522749 |
| Thermal correction to Gibbs energy | 0.438892 |
