| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CCCN2C(=O)CS[C@H]3N=C4C(=CN=N4)C(=O)N3c5ccc(c(c5)Cl)F |
| Molar mass | 469.07755 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.41614 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.391935 |
| InChI | InChI=1/C22H17ClFN5O2S/c23-16-10-14(7-8-17(16)24)29-21(31)15-11-25-27-20(15)26-22(29)32-12-19(30)28-9-3-5-13-4-1-2-6-18(13)28/h1-2,4,6-8,10-11,22H,3,5,9,12H2/t22-/m0/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2220.930443 |
| Input SMILES | O=C(N1CCCc2c1cccc2)CS[C@H]1N=C2N=NC=C2C(=O)N1c1ccc(c(c1)Cl)F |
| Number of orbitals | 522 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C22H17ClFN5O2S/c23-16-10-14(7-8-17(16)24)29-21(31)15-11-25-27-20(15)26-22(29)32-12-19(30)28-9-3-5-13-4-1-2-6-18(13)28/h1-2,4,6-8,10-11,22H,3,5,9,12H2/t22-/m0/s1 |
| Total Energy | -2220.905323 |
| Entropy | 2.900218D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2220.904379 |
| Standard InChI Key | InChIKey=LSLUXCWQCHGZFB-QFIPXVFZSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][C]1Cl)N2[C@@H](SCC(=O)N3CCC[C]4[CH][CH][CH][CH][C]34)N=C5N=NC=C5C2=O |
| SMILES | O=C(N1CCC[C]2[C]1[CH][CH][CH][CH]2)CS[C@H]1N=C2N=NC=C2C(=O)N1[C]1[CH][CH][C]([C]([CH]1)Cl)F |
| Gibbs energy | -2220.990849 |
| Thermal correction to Energy | 0.417055 |
| Thermal correction to Enthalpy | 0.418 |
| Thermal correction to Gibbs energy | 0.331529 |
