| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)OCc2nnc(n2N)SCC(=O)N3CCN(CC3)Cc4ccc(s4)Cl)F |
| Molar mass | 496.09182 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.97346 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.450214 |
| InChI | InChI=1/C20H22ClFN6O2S2/c21-17-6-5-14(32-17)11-26-7-9-27(10-8-26)19(29)13-31-20-25-24-18(28(20)23)12-30-16-4-2-1-3-15(16)22/h1-6H,7-13,23H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2599.985142 |
| Input SMILES | Clc1ccc(s1)CN1CCN(CC1)C(=O)CSc1nnc(n1N)COc1ccccc1F |
| Number of orbitals | 536 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C20H22ClFN6O2S2/c21-17-6-5-14(32-17)11-26-7-9-27(10-8-26)19(29)13-31-20-25-24-18(28(20)23)12-30-16-4-2-1-3-15(16)22/h1-6H,7-13,23H2 |
| Total Energy | -2599.95675 |
| Entropy | 3.223579D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2599.955806 |
| Standard InChI Key | InChIKey=WPBNDAJFLXYXHL-UHFFFAOYSA-N |
| Final Isomeric SMILES | NN1[C]([N]N=C1CO[C]2[CH][CH][CH][CH][C]2F)SCC(=O)N3CCN(CC3)Cc4sc(Cl)cc4 |
| SMILES | O=C(N1CCN(CC1)CC1=[CH][CH]=C(S1)Cl)CS[C]1[N][N]=C(N1N)CO[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -2600.051917 |
| Thermal correction to Energy | 0.478606 |
| Thermal correction to Enthalpy | 0.47955 |
| Thermal correction to Gibbs energy | 0.383439 |
