| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1c2cc(c(c(n2)SCC(=O)NCC(=O)[O-])C#N)C(F)(F)F)Br |
| Molar mass | 471.95783 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.52281 |
| Number of basis functions | 459 |
| Zero Point Vibrational Energy | 0.269801 |
| InChI | InChI=1/C17H10BrF3N3O3S/c18-10-3-1-9(2-4-10)13-5-12(17(19,20)21)11(6-22)16(24-13)28-8-14(25)23-7-15(26)27/h1-5H,7-8H2,(H,23,25)/f/h23H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -4303.051597 |
| Input SMILES | N#Cc1c(SCC(=O)NCC(=O)[O-])nc(cc1C(F)(F)F)c1ccc(cc1)Br |
| Number of orbitals | 459 |
| Number of virtual orbitals | 341 |
| Standard InChI | InChI=1S/C17H10BrF3N3O3S/c18-10-3-1-9(2-4-10)13-5-12(17(19,20)21)11(6-22)16(24-13)28-8-14(25)23-7-15(26)27/h1-5H,7-8H2,(H,23,25) |
| Total Energy | -4303.027009 |
| Entropy | 2.909978D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4303.026064 |
| Standard InChI Key | InChIKey=GUIAOITZQPQARQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]C(=O)CNC(=O)CS[C]1[N][C]([CH][C]([C]1C#N)C(F)(F)F)[C]2[CH][CH][C](Br)[CH][CH]2 |
| SMILES | N#C[C]1[C]([N][C]([CH][C]1C(F)(F)F)[C]1[CH][CH][C]([CH][CH]1)Br)SC[C]([NH]C[C]([O])=O)=O |
| Gibbs energy | -4303.112825 |
| Thermal correction to Energy | 0.294389 |
| Thermal correction to Enthalpy | 0.295334 |
| Thermal correction to Gibbs energy | 0.208573 |
