| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)CSC2=NC(=O)[C@H]3[C@H](CC(=O)NC3=N2)c4ccc(cc4)OCC(=O)N)F |
| Molar mass | 454.11111 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.3065 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.418078 |
| InChI | InChI=1/C22H19FN4O4S/c23-16-4-2-1-3-13(16)11-32-22-26-20-19(21(30)27-22)15(9-18(29)25-20)12-5-7-14(8-6-12)31-10-17(24)28/h1-8,15,19H,9-11H2,(H2,24,28)(H,25,26,27,29,30)/t15-,19+/m1/s1/f/h25H,24H2 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1857.98377 |
| Input SMILES | NC(=O)COc1ccc(cc1)[C@H]1CC(=O)NC2=NC(=NC(=O)[C@@H]12)SCc1ccccc1F |
| Number of orbitals | 522 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C22H19FN4O4S/c23-16-4-2-1-3-13(16)11-32-22-26-20-19(21(30)27-22)15(9-18(29)25-20)12-5-7-14(8-6-12)31-10-17(24)28/h1-8,15,19H,9-11H2,(H2,24,28)(H,25,26,27,29,30)/t15-,19+/m1/s1 |
| Total Energy | -1857.957308 |
| Entropy | 3.040550D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1857.956364 |
| Standard InChI Key | InChIKey=YBFUBBUUZUFXOH-BEFAXECRSA-N |
| Final Isomeric SMILES | NC(=O)CO[C]1[CH][CH][C]([CH][CH]1)[C@H]2CC(=O)NC3=N[C]([N]C(=O)[C@@H]23)SC[C]4[CH][CH][CH][CH][C]4F |
| SMILES | NC(=O)CO[C]1[CH][CH][C]([CH][CH]1)[C@H]1CC(=O)NC2=N[C]([N]C(=O)[C@@H]12)SC[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1858.047018 |
| Thermal correction to Energy | 0.44454 |
| Thermal correction to Enthalpy | 0.445484 |
| Thermal correction to Gibbs energy | 0.35483 |
