| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c2ccccc2[nH+]c1N/C=C/3\c4ccccc4C(=O)N(C3=O)c5cccc(c5)C(F)(F)F |
| Molar mass | 491.16949 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96473 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.483976 |
| InChI | InChI=1/C27H23F3N4O2/c1-2-14-33-23-13-6-5-12-22(23)32-26(33)31-16-21-19-10-3-4-11-20(19)24(35)34(25(21)36)18-9-7-8-17(15-18)27(28,29)30/h3-13,15-16,26,31-32H,2,14H2,1H3/b21-16+/t26-/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1700.49769 |
| Input SMILES | CCCn1c(N/C=C/2\c3ccccc3C(=O)N(C2=O)c2cccc(c2)C(F)(F)F)[nH+]c2c1cccc2 |
| Number of orbitals | 584 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C27H23F3N4O2/c1-2-14-33-23-13-6-5-12-22(23)32-26(33)31-16-21-19-10-3-4-11-20(19)24(35)34(25(21)36)18-9-7-8-17(15-18)27(28,29)30/h3-13,15-16,26,31-32H,2,14H2,1H3/b21-16+/t26-/m0/s1 |
| Total Energy | -1700.469184 |
| Entropy | 3.194801D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1700.46824 |
| Standard InChI Key | InChIKey=XQGGCANPUAJMNR-YMBKFGRISA-N |
| Final Isomeric SMILES | CCCN1[C@@H](N\C=C/2C(=O)N(C(=O)c3ccccc23)c4cccc(c4)C(F)(F)F)Nc5ccccc15 |
| SMILES | CCCN1[C@@H](N/C=C/2\c3ccccc3C(=O)N(C2=O)c2cccc(c2)C(F)(F)F)Nc2c1cccc2 |
| Gibbs energy | -1700.563493 |
| Thermal correction to Energy | 0.512481 |
| Thermal correction to Enthalpy | 0.513425 |
| Thermal correction to Gibbs energy | 0.418172 |
