| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@H](CNC(=O)c1cnn(c1)Cc2ccccc2Cl)N3CCOCC3 |
| Molar mass | 404.1979 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.26326 |
| Number of basis functions | 482 |
| Zero Point Vibrational Energy | 0.52201 |
| InChI | InChI=1/C21H29ClN4O2/c1-16(2)11-19(25-7-9-28-10-8-25)13-23-21(27)18-12-24-26(15-18)14-17-5-3-4-6-20(17)22/h3-6,12,15-16,19H,7-11,13-14H2,1-2H3,(H,23,27)/t19-/m1/s1/f/h23H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1638.575901 |
| Input SMILES | CC(C[C@@H](N1CCOCC1)CNC(=O)c1cnn(c1)Cc1ccccc1Cl)C |
| Number of orbitals | 482 |
| Number of virtual orbitals | 374 |
| Standard InChI | InChI=1S/C21H29ClN4O2/c1-16(2)11-19(25-7-9-28-10-8-25)13-23-21(27)18-12-24-26(15-18)14-17-5-3-4-6-20(17)22/h3-6,12,15-16,19H,7-11,13-14H2,1-2H3,(H,23,27)/t19-/m1/s1 |
| Total Energy | -1638.550043 |
| Entropy | 3.001140D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1638.549099 |
| Standard InChI Key | InChIKey=QHFYSNYEEIWKFE-LJQANCHMSA-N |
| Final Isomeric SMILES | CC(C)C[C@H](CNC(=O)[C]1[CH][N]N([CH]1)C[C]2[CH][CH][CH][CH][C]2Cl)N3CCOCC3 |
| SMILES | CC(C[C@@H](N1CCOCC1)CNC(=O)[C]1[CH][N][N]([CH]1)C[C]1[CH][CH][CH][CH][C]1Cl)C |
| Gibbs energy | -1638.638578 |
| Thermal correction to Energy | 0.547868 |
| Thermal correction to Enthalpy | 0.548812 |
| Thermal correction to Gibbs energy | 0.459333 |
