| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@H](c1cccs1)Nc2ccc(cc2Br)C#N |
| Molar mass | 334.01393 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05644 |
| Number of basis functions | 334 |
| Zero Point Vibrational Energy | 0.286761 |
| InChI | InChI=1/C15H15BrN2S/c1-10(2)15(14-4-3-7-19-14)18-13-6-5-11(9-17)8-12(13)16/h3-8,10,15,18H,1-2H3/t15-/m1/s1 |
| Number of occupied orbitals | 85 |
| Energy at 0K | -3652.749348 |
| Input SMILES | N#Cc1ccc(c(c1)Br)N[C@@H](c1cccs1)C(C)C |
| Number of orbitals | 334 |
| Number of virtual orbitals | 249 |
| Standard InChI | InChI=1S/C15H15BrN2S/c1-10(2)15(14-4-3-7-19-14)18-13-6-5-11(9-17)8-12(13)16/h3-8,10,15,18H,1-2H3/t15-/m1/s1 |
| Total Energy | -3652.731627 |
| Entropy | 2.255811D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3652.730683 |
| Standard InChI Key | InChIKey=BRIQQUJUJDGEIM-OAHLLOKOSA-N |
| Final Isomeric SMILES | CC(C)[C@@H](N[C]1[CH][CH][C]([CH][C]1Br)C#N)c2sccc2 |
| SMILES | N#C[C]1[CH][CH][C]([C]([CH]1)Br)N[C@@H](C1=[CH][CH]=CS1)C(C)C |
| Gibbs energy | -3652.79794 |
| Thermal correction to Energy | 0.304482 |
| Thermal correction to Enthalpy | 0.305426 |
| Thermal correction to Gibbs energy | 0.238168 |
