| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)NC(=O)c2c[nH]c(=O)n(c2=O)c3ccc(c(c3)Cl)F |
| Molar mass | 403.07351 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.85942 |
| Number of basis functions | 454 |
| Zero Point Vibrational Energy | 0.344274 |
| InChI | InChI=1/C19H15ClFN3O4/c1-2-28-13-6-3-11(4-7-13)23-17(25)14-10-22-19(27)24(18(14)26)12-5-8-16(21)15(20)9-12/h3-10H,2H2,1H3,(H,22,27)(H,23,25)/f/h22-23H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1749.663083 |
| Input SMILES | CCOc1ccc(cc1)NC(=O)c1c[nH]c(=O)n(c1=O)c1ccc(c(c1)Cl)F |
| Number of orbitals | 454 |
| Number of virtual orbitals | 350 |
| Standard InChI | InChI=1S/C19H15ClFN3O4/c1-2-28-13-6-3-11(4-7-13)23-17(25)14-10-22-19(27)24(18(14)26)12-5-8-16(21)15(20)9-12/h3-10H,2H2,1H3,(H,22,27)(H,23,25) |
| Total Energy | -1749.640014 |
| Entropy | 2.738420D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1749.63907 |
| Standard InChI Key | InChIKey=NXGUQRJDOHLHFL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)NC(=O)C2=CNC(=O)N([C]3[CH][CH][C](F)[C](Cl)[CH]3)C2=O |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)NC(=O)c1c[nH]c(=O)n(c1=O)[C]1[CH][CH][C]([C]([CH]1)Cl)F |
| Gibbs energy | -1749.720716 |
| Thermal correction to Energy | 0.367343 |
| Thermal correction to Enthalpy | 0.368288 |
| Thermal correction to Gibbs energy | 0.286641 |
