| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc2nnc3n2c4ccccc4s3 |
| Molar mass | 479.06975 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.28529 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.37438 |
| InChI | InChI=1/C20H16F3N5O2S2/c1-27(10-16(29)24-13-7-3-2-6-12(13)20(21,22)23)17(30)11-31-18-25-26-19-28(18)14-8-4-5-9-15(14)32-19/h2-9H,10-11H2,1H3,(H,24,29)/f/h24H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2281.635239 |
| Input SMILES | O=C(Nc1ccccc1C(F)(F)F)CN(C(=O)CSc1nnc2n1c1ccccc1s2)C |
| Number of orbitals | 520 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C20H16F3N5O2S2/c1-27(10-16(29)24-13-7-3-2-6-12(13)20(21,22)23)17(30)11-31-18-25-26-19-28(18)14-8-4-5-9-15(14)32-19/h2-9H,10-11H2,1H3,(H,24,29) |
| Total Energy | -2281.608542 |
| Entropy | 3.064531D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2281.607598 |
| Standard InChI Key | InChIKey=BNEAMDFYFKZVOV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(CC(=O)N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)C(=O)CS[C]2[N][N][C]3S[C]4[CH][CH][CH][CH][C]4N23 |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)CN(C(=O)CS[C]1[N][N][C]2[N@@]1[C]1[CH][CH][CH][CH][C]1S2)C |
| Gibbs energy | -2281.698967 |
| Thermal correction to Energy | 0.401077 |
| Thermal correction to Enthalpy | 0.402021 |
| Thermal correction to Gibbs energy | 0.310652 |
