| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1OC)OC)[C@H]2[C@@H]3C(=NN=C3OC(=C2C#N)N)C(F)(F)F |
| Molar mass | 396.10454 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54052 |
| Number of basis functions | 450 |
| Zero Point Vibrational Energy | 0.340471 |
| InChI | InChI=1/C17H15F3N4O4/c1-25-9-4-7(5-10(26-2)13(9)27-3)11-8(6-21)15(22)28-16-12(11)14(23-24-16)17(18,19)20/h4-5,11-12H,22H2,1-3H3/t11-,12-/m1/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1467.600045 |
| Input SMILES | N#CC1=C(N)OC2=NN=C([C@H]2[C@@H]1c1cc(OC)c(c(c1)OC)OC)C(F)(F)F |
| Number of orbitals | 450 |
| Number of virtual orbitals | 348 |
| Standard InChI | InChI=1S/C17H15F3N4O4/c1-25-9-4-7(5-10(26-2)13(9)27-3)11-8(6-21)15(22)28-16-12(11)14(23-24-16)17(18,19)20/h4-5,11-12H,22H2,1-3H3/t11-,12-/m1/s1 |
| Total Energy | -1467.575418 |
| Entropy | 2.757639D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1467.574473 |
| Standard InChI Key | InChIKey=LFVOPHIQVFZMGJ-VXGBXAGGSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](OC)[C]1OC)[C@H]2[C@H]3C(=NN=C3C(F)(F)F)OC(=C2C#N)N |
| SMILES | N#CC1=C(N)OC2=NN=C([C@H]2[C@@H]1[C]1[CH][C]([C]([C]([CH]1)OC)OC)OC)C(F)(F)F |
| Gibbs energy | -1467.656692 |
| Thermal correction to Energy | 0.365098 |
| Thermal correction to Enthalpy | 0.366042 |
| Thermal correction to Gibbs energy | 0.283824 |
