| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1ccnc1Sc2ccc(cc2NC(=O)c3cc(c(c(c3)OC)Br)OC)F |
| Molar mass | 465.0158 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.8461 |
| Number of basis functions | 473 |
| Zero Point Vibrational Energy | 0.363594 |
| InChI | InChI=1/C19H17BrFN3O3S/c1-24-7-6-22-19(24)28-16-5-4-12(21)10-13(16)23-18(25)11-8-14(26-2)17(20)15(9-11)27-3/h4-10H,1-3H3,(H,23,25)/f/h23H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -4183.781759 |
| Input SMILES | COc1cc(cc(c1Br)OC)C(=O)Nc1cc(F)ccc1Sc1nccn1C |
| Number of orbitals | 473 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C19H17BrFN3O3S/c1-24-7-6-22-19(24)28-16-5-4-12(21)10-13(16)23-18(25)11-8-14(26-2)17(20)15(9-11)27-3/h4-10H,1-3H3,(H,23,25) |
| Total Energy | -4183.756503 |
| Entropy | 2.883683D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4183.755558 |
| Standard InChI Key | InChIKey=DOXASPVWVNJTIQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](OC)[C]1Br)C(=O)N[C]2[CH][C](F)[CH][CH][C]2S[C]3[N]C=CN3C |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1Br)OC)C(=O)N[C]1[CH][C]([CH][CH][C]1S[C]1[N][CH]=C[N]1C)F |
| Gibbs energy | -4183.841535 |
| Thermal correction to Energy | 0.388851 |
| Thermal correction to Enthalpy | 0.389795 |
| Thermal correction to Gibbs energy | 0.303818 |
