| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc2=[NH+][C@H]3C(=c2c1)N=NC(=N3)SCC(=O)Nc4ccccc4F |
| Molar mass | 396.12944 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.11571 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.394294 |
| InChI | InChI=1/C20H19FN5OS/c1-11(2)12-7-8-15-13(9-12)18-19(23-15)24-20(26-25-18)28-10-17(27)22-16-6-4-3-5-14(16)21/h3-9,11,19,23H,10H2,1-2H3,(H,22,27)/t19-/m1/s1/f/h22H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1611.796949 |
| Input SMILES | O=C(Nc1ccccc1F)CSC1=N[C@@H]2C(=c3c(=[NH+]2)ccc(c3)C(C)C)N=N1 |
| Number of orbitals | 462 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C20H19FN5OS/c1-11(2)12-7-8-15-13(9-12)18-19(23-15)24-20(26-25-18)28-10-17(27)22-16-6-4-3-5-14(16)21/h3-9,11,19,23H,10H2,1-2H3,(H,22,27)/t19-/m1/s1 |
| Total Energy | -1611.773465 |
| Entropy | 2.745497D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1611.772521 |
| Standard InChI Key | InChIKey=DUJXTRVRSZIPNY-LJQANCHMSA-N |
| Final Isomeric SMILES | CC(C)C1=CC2=C3N=NC(=N[C@H]3N[C]2C=C1)SCC(=O)N[C]4[CH][CH][CH][CH][C]4F |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1F)CSC1=N[C@@H]2C(=[C]3[C]([NH]2)[CH]=[CH][C](=[CH]3)C(C)C)N=N1 |
| Gibbs energy | -1611.854378 |
| Thermal correction to Energy | 0.417778 |
| Thermal correction to Enthalpy | 0.418723 |
| Thermal correction to Gibbs energy | 0.336866 |
