| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1c3ccncc3)n(cc(c2=O)C(=O)N)c4ccc(cc4Cl)O |
| Molar mass | 391.07237 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48065 |
| Number of basis functions | 452 |
| Zero Point Vibrational Energy | 0.336189 |
| InChI | InChI=1/C21H14ClN3O3/c22-17-10-14(26)2-4-18(17)25-11-16(21(23)28)20(27)15-3-1-13(9-19(15)25)12-5-7-24-8-6-12/h1-11,26H,(H2,23,28)/f/h23H2 |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1650.510966 |
| Input SMILES | Oc1ccc(c(c1)Cl)n1cc(C(=O)N)c(=O)c2c1cc(cc2)c1ccncc1 |
| Number of orbitals | 452 |
| Number of virtual orbitals | 351 |
| Standard InChI | InChI=1S/C21H14ClN3O3/c22-17-10-14(26)2-4-18(17)25-11-16(21(23)28)20(27)15-3-1-13(9-19(15)25)12-5-7-24-8-6-12/h1-11,26H,(H2,23,28) |
| Total Energy | -1650.489687 |
| Entropy | 2.515848D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1650.488742 |
| Standard InChI Key | InChIKey=CLRFYTGANQZOBS-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)C1=CN([C]2[CH][CH][C](O)[CH][C]2Cl)[C]3[CH][C]([CH][CH][C]3C1=O)[C]4[CH][CH][N][CH][CH]4 |
| SMILES | O=[C]([NH2])C1=CN([C]2[C]([CH][CH][C]([CH]2)[C]2[CH][CH][N][CH][CH]2)C1=O)[C]1[CH][CH][C]([CH][C]1Cl)O |
| Gibbs energy | -1650.563752 |
| Thermal correction to Energy | 0.357468 |
| Thermal correction to Enthalpy | 0.358412 |
| Thermal correction to Gibbs energy | 0.283402 |
