Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | C[C@H](CC(C)C)Nc1ccc(c(c1)C(F)(F)F)C#N |
Molar mass | 270.13438 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.98351 |
Number of basis functions | 319 |
Zero Point Vibrational Energy | 0.312201 |
InChI | InChI=1/C14H17F3N2/c1-9(2)6-10(3)19-12-5-4-11(8-18)13(7-12)14(15,16)17/h4-5,7,9-10,19H,6H2,1-3H3/t10-/m1/s1 |
Number of occupied orbitals | 71 |
Energy at 0K | -946.974691 |
Input SMILES | N#Cc1ccc(cc1C(F)(F)F)N[C@@H](CC(C)C)C |
Number of orbitals | 319 |
Number of virtual orbitals | 248 |
Standard InChI | InChI=1S/C14H17F3N2/c1-9(2)6-10(3)19-12-5-4-11(8-18)13(7-12)14(15,16)17/h4-5,7,9-10,19H,6H2,1-3H3/t10-/m1/s1 |
Total Energy | -946.956461 |
Entropy | 2.261110D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -946.955516 |
Standard InChI Key | InChIKey=FOAQWOIESKZBLZ-SNVBAGLBSA-N |
Final Isomeric SMILES | CC(C)C[C@@H](C)N[C]1[CH][CH][C](C#N)[C]([CH]1)C(F)(F)F |
SMILES | N#C[C]1[CH][CH][C]([CH][C]1C(F)(F)F)N[C@@H](CC(C)C)C |
Gibbs energy | -947.022931 |
Thermal correction to Energy | 0.330432 |
Thermal correction to Enthalpy | 0.331376 |
Thermal correction to Gibbs energy | 0.263962 |