| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1F)Cl)C(=O)NCC(=O)NCC(=O)[O-] |
| Molar mass | 287.02349 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44147 |
| Number of basis functions | 307 |
| Zero Point Vibrational Energy | 0.212189 |
| InChI | InChI=1/C11H9ClFN2O4/c12-8-3-6(13)1-2-7(8)11(19)15-4-9(16)14-5-10(17)18/h1-3H,4-5H2,(H,14,16)(H,15,19)/f/h14-15H |
| Number of occupied orbitals | 74 |
| Energy at 0K | -1388.933271 |
| Input SMILES | O=C(NCC(=O)[O-])CNC(=O)c1ccc(cc1Cl)F |
| Number of orbitals | 307 |
| Number of virtual orbitals | 233 |
| Standard InChI | InChI=1S/C11H9ClFN2O4/c12-8-3-6(13)1-2-7(8)11(19)15-4-9(16)14-5-10(17)18/h1-3H,4-5H2,(H,14,16)(H,15,19) |
| Total Energy | -1388.916423 |
| Entropy | 2.250713D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1388.915479 |
| Standard InChI Key | InChIKey=MPWJZPXGGIOINX-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]C(=O)CNC(=O)CNC(=O)[C]1[CH][CH][C](F)[CH][C]1Cl |
| SMILES | O=[C]([O])C[NH][C](=O)CNC(=O)[C]1[CH][CH][C]([CH][C]1Cl)F |
| Gibbs energy | -1388.982584 |
| Thermal correction to Energy | 0.229036 |
| Thermal correction to Enthalpy | 0.22998 |
| Thermal correction to Gibbs energy | 0.162876 |
