| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)C2=C[C@H](N=N2)C(=O)N3[C@@]([C@@H]4CCCCC4=N3)(C(F)(F)F)O |
| Molar mass | 406.16166 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60419 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.424461 |
| InChI | InChI=1/C20H21F3N4O2/c1-11-7-8-13(12(2)9-11)16-10-17(25-24-16)18(28)27-19(29,20(21,22)23)14-5-3-4-6-15(14)26-27/h7-10,14,17,29H,3-6H2,1-2H3/t14-,17+,19-/m1/s1 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1434.957624 |
| Input SMILES | Cc1ccc(c(c1)C)C1=C[C@H](N=N1)C(=O)N1N=C2[C@H]([C@@]1(O)C(F)(F)F)CCCC2 |
| Number of orbitals | 477 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C20H21F3N4O2/c1-11-7-8-13(12(2)9-11)16-10-17(25-24-16)18(28)27-19(29,20(21,22)23)14-5-3-4-6-15(14)26-27/h7-10,14,17,29H,3-6H2,1-2H3/t14-,17+,19-/m1/s1 |
| Total Energy | -1434.933509 |
| Entropy | 2.784773D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1434.932565 |
| Standard InChI Key | InChIKey=FWNYQWJVHURLSW-DKSSEZFCSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C](C)[CH]1)C2=C[C@H](N=N2)C(=O)N3N=C4CCCC[C@H]4[C@@]3(O)C(F)(F)F |
| SMILES | C[C]1[CH][CH][C]([C]([CH]1)C)C1=C[C@H](N=N1)C(=O)N1N=C2[C@H]([C@@]1(O)C(F)(F)F)CCCC2 |
| Gibbs energy | -1435.015593 |
| Thermal correction to Energy | 0.448575 |
| Thermal correction to Enthalpy | 0.449519 |
| Thermal correction to Gibbs energy | 0.366491 |
