| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1nnc(n1c2ccc(cc2)F)SCC(=O)NC(=O)NC(C)(C)C)[NH+]3CCCCC3 |
| Molar mass | 463.22915 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.08557 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.579947 |
| InChI | InChI=1/C22H32FN6O2S/c1-15(28-12-6-5-7-13-28)19-26-27-21(29(19)17-10-8-16(23)9-11-17)32-14-18(30)24-20(31)25-22(2,3)4/h8-11,15,28H,5-7,12-14H2,1-4H3,(H2,24,25,30,31)/t15-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1824.348039 |
| Input SMILES | O=C(NC(=O)NC(C)(C)C)CSc1nnc(n1c1ccc(cc1)F)[C@@H]([NH+]1CCCCC1)C |
| Number of orbitals | 548 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C22H32FN6O2S/c1-15(28-12-6-5-7-13-28)19-26-27-21(29(19)17-10-8-16(23)9-11-17)32-14-18(30)24-20(31)25-22(2,3)4/h8-11,15,28H,5-7,12-14H2,1-4H3,(H2,24,25,30,31)/t15-/m0/s1 |
| Total Energy | -1824.317564 |
| Entropy | 3.287037D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1824.31662 |
| Standard InChI Key | InChIKey=LKLIJQLPNOBEFX-HNNXBMFYSA-N |
| Final Isomeric SMILES | C[C@@H]([C]1[N][N][C](SCC(=O)NC(=O)NC(C)(C)C)N1[C]2[CH][CH][C](F)[CH][CH]2)[NH]3CCCCC3 |
| SMILES | C[C@@H]([C]1[N][N][C]([N@]1[C]1[CH][CH][C]([CH][CH]1)F)SCC(=O)NC(=O)NC(C)(C)C)[NH]1CCCCC1 |
| Gibbs energy | -1824.414623 |
| Thermal correction to Energy | 0.610422 |
| Thermal correction to Enthalpy | 0.611366 |
| Thermal correction to Gibbs energy | 0.513363 |
