| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc2ncc3n2cccc3 |
| Molar mass | 422.10243 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.11902 |
| Number of basis functions | 473 |
| Zero Point Vibrational Energy | 0.372058 |
| InChI | InChI=1/C19H17F3N4O2S/c1-25(11-16(27)24-15-8-3-2-7-14(15)19(20,21)22)17(28)12-29-18-23-10-13-6-4-5-9-26(13)18/h2-10H,11-12H2,1H3,(H,24,27)/f/h24H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1792.400846 |
| Input SMILES | O=C(Nc1ccccc1C(F)(F)F)CN(C(=O)CSc1ncc2n1cccc2)C |
| Number of orbitals | 473 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C19H17F3N4O2S/c1-25(11-16(27)24-15-8-3-2-7-14(15)19(20,21)22)17(28)12-29-18-23-10-13-6-4-5-9-26(13)18/h2-10H,11-12H2,1H3,(H,24,27) |
| Total Energy | -1792.376183 |
| Entropy | 2.908435D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1792.375239 |
| Standard InChI Key | InChIKey=RZBUJWBNOPYDDP-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][CH][C]3C=CC=CN23 |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)CN(C(=O)CS[C]1[N][CH][C]2[CH]=[CH][CH]=CN12)C |
| Gibbs energy | -1792.461954 |
| Thermal correction to Energy | 0.396721 |
| Thermal correction to Enthalpy | 0.397665 |
| Thermal correction to Gibbs energy | 0.31095 |
