| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cccc2NC(=O)NCCNC(=O)c3csc(n3)COc4ccccc4F |
| Molar mass | 464.13184 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.3348 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.449835 |
| InChI | InChI=1/C24H21FN4O3S/c25-18-9-3-4-11-21(18)32-14-22-28-20(15-33-22)23(30)26-12-13-27-24(31)29-19-10-5-7-16-6-1-2-8-17(16)19/h1-11,15H,12-14H2,(H,26,30)(H2,27,29,31)/f/h26-27,29H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1859.992295 |
| Input SMILES | O=C(Nc1cccc2c1cccc2)NCCNC(=O)c1csc(n1)COc1ccccc1F |
| Number of orbitals | 541 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C24H21FN4O3S/c25-18-9-3-4-11-21(18)32-14-22-28-20(15-33-22)23(30)26-12-13-27-24(31)29-19-10-5-7-16-6-1-2-8-17(16)19/h1-11,15H,12-14H2,(H,26,30)(H2,27,29,31) |
| Total Energy | -1859.964366 |
| Entropy | 3.254033D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1859.963422 |
| Standard InChI Key | InChIKey=KUCDGTSPNMHKAF-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1OCc2scc(n2)C(=O)NCCNC(=O)NC3=CC=C[C]4C=CC=C[C]34 |
| SMILES | O=C(N[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)NCCNC(=O)[C]1=[CH][S][C](=[N]1)CO[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1860.060441 |
| Thermal correction to Energy | 0.477764 |
| Thermal correction to Enthalpy | 0.478708 |
| Thermal correction to Gibbs energy | 0.381689 |
