| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1CNc2nc(nn2C(=O)/C=C/c3ccccc3Cl)c4cccnc4 |
| Molar mass | 445.13055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05398 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.434901 |
| InChI | InChI=1/C24H20ClN5O2/c1-32-21-11-5-3-8-18(21)16-27-24-28-23(19-9-6-14-26-15-19)29-30(24)22(31)13-12-17-7-2-4-10-20(17)25/h2-15H,16H2,1H3,(H,27,28,29)/b13-12+/f/h27H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1801.50595 |
| Input SMILES | COc1ccccc1CNc1nc(nn1C(=O)/C=C/c1ccccc1Cl)c1cccnc1 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C24H20ClN5O2/c1-32-21-11-5-3-8-18(21)16-27-24-28-23(19-9-6-14-26-15-19)29-30(24)22(31)13-12-17-7-2-4-10-20(17)25/h2-15H,16H2,1H3,(H,27,28,29)/b13-12+ |
| Total Energy | -1801.480092 |
| Entropy | 2.995807D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1801.479148 |
| Standard InChI Key | InChIKey=ZGQLTFDJEHUYAP-OUKQBFOZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1CN[C]2[N][C]([N]N2C(=O)\C=C\[C]3[CH][CH][CH][CH][C]3Cl)[C]4[CH][CH][CH][N][CH]4 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1C[NH][C]1[N][C]([N]N1C(=O)/C=C/[C]1[CH][CH][CH][CH][C]1Cl)[C]1[CH][CH][CH][N][CH]1 |
| Gibbs energy | -1801.568468 |
| Thermal correction to Energy | 0.460759 |
| Thermal correction to Enthalpy | 0.461703 |
| Thermal correction to Gibbs energy | 0.372383 |
