| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCC2=NN([C@@]([C@@H]2C1)(C(F)(F)F)O)C(=O)c3ccc(cc3)Br |
| Molar mass | 404.03472 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.64284 |
| Number of basis functions | 407 |
| Zero Point Vibrational Energy | 0.329992 |
| InChI | InChI=1/C16H16BrF3N2O2/c1-9-2-7-13-12(8-9)15(24,16(18,19)20)22(21-13)14(23)10-3-5-11(17)6-4-10/h3-6,9,12,24H,2,7-8H2,1H3/t9-,12-,15-/m1/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -3741.720784 |
| Input SMILES | C[C@@H]1CCC2=NN([C@]([C@@H]2C1)(O)C(F)(F)F)C(=O)c1ccc(cc1)Br |
| Number of orbitals | 407 |
| Number of virtual orbitals | 305 |
| Standard InChI | InChI=1S/C16H16BrF3N2O2/c1-9-2-7-13-12(8-9)15(24,16(18,19)20)22(21-13)14(23)10-3-5-11(17)6-4-10/h3-6,9,12,24H,2,7-8H2,1H3/t9-,12-,15-/m1/s1 |
| Total Energy | -3741.700931 |
| Entropy | 2.389368D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3741.699986 |
| Standard InChI Key | InChIKey=HXBUOUMGFKNLJN-DDHOLCJHSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC2=NN(C(=O)[C]3[CH][CH][C](Br)[CH][CH]3)[C@@](O)([C@@H]2C1)C(F)(F)F |
| SMILES | C[C@@H]1CCC2=NN([C@]([C@@H]2C1)(O)C(F)(F)F)C(=O)[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -3741.771225 |
| Thermal correction to Energy | 0.349845 |
| Thermal correction to Enthalpy | 0.350789 |
| Thermal correction to Gibbs energy | 0.279551 |
