| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(cc2c3c1CCCN3C(=O)C2)C(=O)COC(=O)c4c(c(c(cn4)Cl)Cl)Cl |
| Molar mass | 437.99409 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.5631 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.314993 |
| InChI | InChI=1/C19H13Cl3N2O4/c20-12-7-23-17(16(22)15(12)21)19(27)28-8-13(25)10-4-9-2-1-3-24-14(26)6-11(5-10)18(9)24/h4-5,7H,1-3,6,8H2 |
| Number of occupied orbitals | 112 |
| Energy at 0K | -2513.577495 |
| Input SMILES | O=C(c1cc2CCCN3c2c(c1)CC3=O)COC(=O)c1ncc(c(c1Cl)Cl)Cl |
| Number of orbitals | 458 |
| Number of virtual orbitals | 346 |
| Standard InChI | InChI=1S/C19H13Cl3N2O4/c20-12-7-23-17(16(22)15(12)21)19(27)28-8-13(25)10-4-9-2-1-3-24-14(26)6-11(5-10)18(9)24/h4-5,7H,1-3,6,8H2 |
| Total Energy | -2513.554602 |
| Entropy | 2.759517D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2513.553658 |
| Standard InChI Key | InChIKey=YPYBOLSMCKOXQE-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][N][C]([C](Cl)[C]1Cl)C(=O)OCC(=O)[C]2[CH][C]3CCCN4[C]3[C]([CH]2)CC4=O |
| SMILES | O=C([C]1[CH][C]2[C]3[C]([CH]1)CC(=O)N3CCC2)COC(=O)[C]1[N][CH][C]([C]([C]1Cl)[Cl])Cl |
| Gibbs energy | -2513.635933 |
| Thermal correction to Energy | 0.337885 |
| Thermal correction to Enthalpy | 0.338829 |
| Thermal correction to Gibbs energy | 0.256555 |
