| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)n2cnnc2S[C@H](C)C(=O)NCC(=O)Nc3ccc(c(c3F)F)F |
| Molar mass | 463.12898 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.03305 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.422438 |
| InChI | InChI=1/C21H20F3N5O2S/c1-11-4-7-16(12(2)8-11)29-10-26-28-21(29)32-13(3)20(31)25-9-17(30)27-15-6-5-14(22)18(23)19(15)24/h4-8,10,13H,9H2,1-3H3,(H,25,31)(H,27,30)/t13-/m1/s1/f/h25,27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1924.245984 |
| Input SMILES | O=C(Nc1ccc(c(c1F)F)F)CNC(=O)[C@H](Sc1nncn1c1ccc(cc1C)C)C |
| Number of orbitals | 524 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C21H20F3N5O2S/c1-11-4-7-16(12(2)8-11)29-10-26-28-21(29)32-13(3)20(31)25-9-17(30)27-15-6-5-14(22)18(23)19(15)24/h4-8,10,13H,9H2,1-3H3,(H,25,31)(H,27,30)/t13-/m1/s1 |
| Total Energy | -1924.216493 |
| Entropy | 3.357706D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1924.215549 |
| Standard InChI Key | InChIKey=ATWJUAYZFODQKG-CYBMUJFWSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C](C)[CH]1)N2C=N[N][C]2S[C@H](C)C(=O)NCC(=O)N[C]3[CH][CH][C](F)[C](F)[C]3F |
| SMILES | O=C(N[C]1[CH][CH][C]([C]([C]1F)F)F)CNC(=O)[C@H](S[C]1[N][N]=CN1[C]1[CH][CH][C]([CH][C]1C)C)C |
| Gibbs energy | -1924.315659 |
| Thermal correction to Energy | 0.451929 |
| Thermal correction to Enthalpy | 0.452874 |
| Thermal correction to Gibbs energy | 0.352763 |
