| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCC[NH2+][C@H]1C[C@H](N2[C@H](C1)C3=NC4=CC=CCC4=C3C[C@H]2C(=O)OC)c5ccc(cc5)C(F)(F)F |
| Molar mass | 502.23175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.58731 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.598748 |
| InChI | InChI=1/C27H31F3N3O3/c1-35-12-11-31-18-13-22(16-7-9-17(10-8-16)27(28,29)30)33-23(14-18)25-20(15-24(33)26(34)36-2)19-5-3-4-6-21(19)32-25/h3-4,6-10,18,22-24H,5,11-15,31H2,1-2H3/t18-,22-,23+,24-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1725.939068 |
| Input SMILES | COCC[NH2+][C@@H]1C[C@@H]2C3=NC4=CC=CCC4=C3C[C@H](N2[C@@H](C1)c1ccc(cc1)C(F)(F)F)C(=O)OC |
| Number of orbitals | 602 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C27H31F3N3O3/c1-35-12-11-31-18-13-22(16-7-9-17(10-8-16)27(28,29)30)33-23(14-18)25-20(15-24(33)26(34)36-2)19-5-3-4-6-21(19)32-25/h3-4,6-10,18,22-24H,5,11-15,31H2,1-2H3/t18-,22-,23+,24-/m0/s1 |
| Total Energy | -1725.908099 |
| Entropy | 3.355090D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1725.907155 |
| Standard InChI Key | InChIKey=IPIXRHKABZTZFB-ABQRKTDGSA-N |
| Final Isomeric SMILES | COCC[NH2][C@H]1C[C@H](N2[C@@H](CC3=C4CC=CC=C4N=C3[C@H]2C1)C(=O)OC)c5ccc(cc5)C(F)(F)F |
| SMILES | COCC[NH2][C@@H]1C[C@@H]2C3=NC4=CC=CCC4=C3C[C@H](N2[C@@H](C1)c1ccc(cc1)C(F)(F)F)C(=O)OC |
| Gibbs energy | -1726.007187 |
| Thermal correction to Energy | 0.629717 |
| Thermal correction to Enthalpy | 0.630661 |
| Thermal correction to Gibbs energy | 0.530629 |
