| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)F)n2c(nnc2SCC(=O)N(CCC#N)Cc3ccco3)N4CCOCC4 |
| Molar mass | 470.15364 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47223 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.474461 |
| InChI | InChI=1/C22H23FN6O3S/c23-17-4-1-5-18(14-17)29-21(27-9-12-31-13-10-27)25-26-22(29)33-16-20(30)28(8-3-7-24)15-19-6-2-11-32-19/h1-2,4-6,11,14H,3,8-10,12-13,15-16H2 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1894.179908 |
| Input SMILES | N#CCCN(C(=O)CSc1nnc(n1c1cccc(c1)F)N1CCOCC1)Cc1ccco1 |
| Number of orbitals | 545 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C22H23FN6O3S/c23-17-4-1-5-18(14-17)29-21(27-9-12-31-13-10-27)25-26-22(29)33-16-20(30)28(8-3-7-24)15-19-6-2-11-32-19/h1-2,4-6,11,14H,3,8-10,12-13,15-16H2 |
| Total Energy | -1894.151513 |
| Entropy | 3.204696D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1894.150569 |
| Standard InChI Key | InChIKey=LVZXTNKYMNCZKL-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][C]([CH]1)N2[C]([N][N][C]2N3CCOCC3)SCC(=O)N(CCC#N)Cc4occc4 |
| SMILES | N#CCCN(C(=O)CS[C]1[N][N][C]([N@@]1[C]1[CH][CH][CH][C]([CH]1)F)N1CCOCC1)CC1=[CH][CH]=CO1 |
| Gibbs energy | -1894.246117 |
| Thermal correction to Energy | 0.502856 |
| Thermal correction to Enthalpy | 0.5038 |
| Thermal correction to Gibbs energy | 0.408251 |
