| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)c2nc(on2)C[NH+]3CCC[C@H]3C(=O)NCC(F)(F)F |
| Molar mass | 399.1644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.25534 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.435293 |
| InChI | InChI=1/C18H22F3N4O3/c1-2-27-13-7-5-12(6-8-13)16-23-15(28-24-16)10-25-9-3-4-14(25)17(26)22-11-18(19,20)21/h5-8,14,25H,2-4,9-11H2,1H3,(H,22,26)/t14-/m0/s1/f/h22H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1434.497602 |
| Input SMILES | CCOc1ccc(cc1)c1noc(n1)C[NH+]1CCC[C@H]1C(=O)NCC(F)(F)F |
| Number of orbitals | 464 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C18H22F3N4O3/c1-2-27-13-7-5-12(6-8-13)16-23-15(28-24-16)10-25-9-3-4-14(25)17(26)22-11-18(19,20)21/h5-8,14,25H,2-4,9-11H2,1H3,(H,22,26)/t14-/m0/s1 |
| Total Energy | -1434.473142 |
| Entropy | 2.867315D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1434.472198 |
| Standard InChI Key | InChIKey=XXXZPGBVRNLGFK-AWEZNQCLSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C]2[N]OC(=N2)C[NH]3CCC[C@H]3C(=O)NCC(F)(F)F |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C]1[N]OC(=[N]1)C[NH]1CCC[C@H]1[C]([NH]CC(F)(F)F)=O |
| Gibbs energy | -1434.557687 |
| Thermal correction to Energy | 0.459752 |
| Thermal correction to Enthalpy | 0.460696 |
| Thermal correction to Gibbs energy | 0.375207 |
