| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]1(C(=O)Nc2ccccc2O1)C(=O)Nc3cnn(c3)Cc4ccccc4Cl |
| Molar mass | 396.09892 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.62379 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.372738 |
| InChI | InChI=1/C20H17ClN4O3/c1-20(19(27)24-16-8-4-5-9-17(16)28-20)18(26)23-14-10-22-25(12-14)11-13-6-2-3-7-15(13)21/h2-10,12H,11H2,1H3,(H,23,26)(H,24,27)/t20-/m0/s1/f/h23-24H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1668.763912 |
| Input SMILES | Clc1ccccc1Cn1ncc(c1)NC(=O)[C@]1(C)Oc2ccccc2NC1=O |
| Number of orbitals | 458 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C20H17ClN4O3/c1-20(19(27)24-16-8-4-5-9-17(16)28-20)18(26)23-14-10-22-25(12-14)11-13-6-2-3-7-15(13)21/h2-10,12H,11H2,1H3,(H,23,26)(H,24,27)/t20-/m0/s1 |
| Total Energy | -1668.741739 |
| Entropy | 2.675935D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1668.740795 |
| Standard InChI Key | InChIKey=MDNQBQPAPMUKRU-FQEVSTJZSA-N |
| Final Isomeric SMILES | C[C@]1(O[C]2[CH][CH][CH][CH][C]2NC1=O)C(=O)N[C]3[CH][N]N([CH]3)C[C]4[CH][CH][CH][CH][C]4Cl |
| SMILES | Cl[C]1[CH][CH][CH][CH][C]1C[N]1[N][CH][C]([CH]1)NC(=O)[C@]1(C)O[C]2[CH][CH][CH][CH][C]2NC1=O |
| Gibbs energy | -1668.820578 |
| Thermal correction to Energy | 0.394911 |
| Thermal correction to Enthalpy | 0.395855 |
| Thermal correction to Gibbs energy | 0.316072 |
