| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2cc(n3c(n2)c(cn3)C(=O)Nc4c(c5c(s4)CCC5)C#N)C(F)(F)F |
| Molar mass | 453.08712 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.22758 |
| Number of basis functions | 512 |
| Zero Point Vibrational Energy | 0.355684 |
| InChI | InChI=1/C22H14F3N5OS/c23-22(24,25)18-9-16(12-5-2-1-3-6-12)28-19-15(11-27-30(18)19)20(31)29-21-14(10-26)13-7-4-8-17(13)32-21/h1-3,5-6,9,11H,4,7-8H2,(H,29,31)/f/h29H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1883.829481 |
| Input SMILES | N#Cc1c(sc2c1CCC2)NC(=O)c1cnn2c1nc(cc2C(F)(F)F)c1ccccc1 |
| Number of orbitals | 512 |
| Number of virtual orbitals | 396 |
| Standard InChI | InChI=1S/C22H14F3N5OS/c23-22(24,25)18-9-16(12-5-2-1-3-6-12)28-19-15(11-27-30(18)19)20(31)29-21-14(10-26)13-7-4-8-17(13)32-21/h1-3,5-6,9,11H,4,7-8H2,(H,29,31) |
| Total Energy | -1883.804709 |
| Entropy | 2.836492D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1883.803765 |
| Standard InChI Key | InChIKey=RXYUJGZBERCIFR-UHFFFAOYSA-N |
| Final Isomeric SMILES | FC(F)(F)C1=C[C]([N][C]2[C]([CH][N]N12)C(=O)N[C]3SC4=C(CCC4)[C]3C#N)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | N#C[C]1[C](SC2=[C]1CCC2)NC(=O)[C]1[CH][N][N]2[C]1[N][C]([CH]=C2C(F)(F)F)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1883.888335 |
| Thermal correction to Energy | 0.380456 |
| Thermal correction to Enthalpy | 0.381401 |
| Thermal correction to Gibbs energy | 0.29683 |
