| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)-c3ccccc3C2COC(=O)N4Cc5c(nc(nc5Cl)Cl)C4 |
| Molar mass | 411.05413 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.95112 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.347363 |
| InChI | InChI=1/C21H15Cl2N3O2/c22-19-16-9-26(10-18(16)24-20(23)25-19)21(27)28-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,17H,9-11H2 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -2035.711713 |
| Input SMILES | Clc1nc2CN(Cc2c(n1)Cl)C(=O)OCC1c2ccccc2-c2c1cccc2 |
| Number of orbitals | 458 |
| Number of virtual orbitals | 352 |
| Standard InChI | InChI=1S/C21H15Cl2N3O2/c22-19-16-9-26(10-18(16)24-20(23)25-19)21(27)28-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,17H,9-11H2 |
| Total Energy | -2035.690603 |
| Entropy | 2.568707D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2035.689659 |
| Standard InChI Key | InChIKey=KDHGOSCKKDVTGX-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[N][C](Cl)[C]2CN(C[C]2[N]1)C(=O)OCC3[C]4[CH][CH][CH][CH][C]4[C]5[CH][CH][CH][CH][C]35 |
| SMILES | Cl[C]1[N][C]2[C]([C]([N]1)[Cl])CN(C2)C(=O)OC[C@@H]1[C]2[CH][CH][CH][CH][C]2[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -2035.766245 |
| Thermal correction to Energy | 0.368473 |
| Thermal correction to Enthalpy | 0.369417 |
| Thermal correction to Gibbs energy | 0.292831 |
