| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)C2=NC3=NN=C([C@H]3C(=C2)C(=O)[O-])c4ccc(cc4)Br |
| Molar mass | 434.05041 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.56391 |
| Number of basis functions | 469 |
| Zero Point Vibrational Energy | 0.369132 |
| InChI | InChI=1/C22H17BrN3O2/c1-12(2)13-3-5-14(6-4-13)18-11-17(22(27)28)19-20(25-26-21(19)24-18)15-7-9-16(23)10-8-15/h3-12,19H,1-2H3/t19-/m1/s1 |
| Number of occupied orbitals | 111 |
| Energy at 0K | -3725.600826 |
| Input SMILES | Brc1ccc(cc1)C1=NN=C2[C@@H]1C(=CC(=N2)c1ccc(cc1)C(C)C)C(=O)[O-] |
| Number of orbitals | 469 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C22H17BrN3O2/c1-12(2)13-3-5-14(6-4-13)18-11-17(22(27)28)19-20(25-26-21(19)24-18)15-7-9-16(23)10-8-15/h3-12,19H,1-2H3/t19-/m1/s1 |
| Total Energy | -3725.578188 |
| Entropy | 2.679691D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3725.577244 |
| Standard InChI Key | InChIKey=OFJKVDTXVCTWKM-LJQANCHMSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)C2=NC3=NN=C([C]4[CH][CH][C](Br)[CH][CH]4)[C@H]3C(=C2)C([O])=O |
| SMILES | O=[C]([O])C1=CC(=NC2=NN=C([C@@H]12)[C]1[CH][CH][C]([CH][CH]1)Br)[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -3725.657139 |
| Thermal correction to Energy | 0.39177 |
| Thermal correction to Enthalpy | 0.392714 |
| Thermal correction to Gibbs energy | 0.312819 |
