| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccn(c1)c2nnc(s2)N3CCC[C@H](C3)C(=O)Nc4ccc(cc4F)Br |
| Molar mass | 449.03212 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.51005 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.362259 |
| InChI | InChI=1/C18H17BrFN5OS/c19-13-5-6-15(14(20)10-13)21-16(26)12-4-3-9-25(11-12)18-23-22-17(27-18)24-7-1-2-8-24/h1-2,5-8,10,12H,3-4,9,11H2,(H,21,26)/t12-/m1/s1/f/h21H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -4105.071852 |
| Input SMILES | O=C([C@@H]1CCCN(C1)c1nnc(s1)n1cccc1)Nc1ccc(cc1F)Br |
| Number of orbitals | 458 |
| Number of virtual orbitals | 344 |
| Standard InChI | InChI=1S/C18H17BrFN5OS/c19-13-5-6-15(14(20)10-13)21-16(26)12-4-3-9-25(11-12)18-23-22-17(27-18)24-7-1-2-8-24/h1-2,5-8,10,12H,3-4,9,11H2,(H,21,26)/t12-/m1/s1 |
| Total Energy | -4105.049449 |
| Entropy | 2.746470D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4105.048505 |
| Standard InChI Key | InChIKey=JCKOJWZDZAHCNW-GFCCVEGCSA-N |
| Final Isomeric SMILES | F[C]1[CH][C](Br)[CH][CH][C]1NC(=O)[C@@H]2CCCN(C2)c3sc(nn3)n4cccc4 |
| SMILES | O=C([C@@H]1CCCN(C1)c1nnc(s1)N1C=[CH][CH]=C1)N[C]1[CH][CH][C]([CH][C]1F)Br |
| Gibbs energy | -4105.130391 |
| Thermal correction to Energy | 0.384662 |
| Thermal correction to Enthalpy | 0.385606 |
| Thermal correction to Gibbs energy | 0.30372 |
