| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1CN2C(=O)/C(=C\c3ccc(o3)c4ccc(cc4)Br)/SC2=O)F |
| Molar mass | 456.97835 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.86975 |
| Number of basis functions | 465 |
| Zero Point Vibrational Energy | 0.316527 |
| InChI | InChI=1/C21H13BrFNO3S/c22-15-5-3-14(4-6-15)18-10-9-17(27-18)11-19-20(25)24(21(26)28-19)12-13-1-7-16(23)8-2-13/h1-11H,12H2 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -4148.375734 |
| Input SMILES | Fc1ccc(cc1)CN1C(=O)S/C(=C/c2ccc(o2)c2ccc(cc2)Br)/C1=O |
| Number of orbitals | 465 |
| Number of virtual orbitals | 350 |
| Standard InChI | InChI=1S/C21H13BrFNO3S/c22-15-5-3-14(4-6-15)18-10-9-17(27-18)11-19-20(25)24(21(26)28-19)12-13-1-7-16(23)8-2-13/h1-11H,12H2 |
| Total Energy | -4148.353613 |
| Entropy | 2.714540D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4148.352669 |
| Standard InChI Key | InChIKey=AFCTVNSKSWHJDM-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)CN2C(=O)SC(=Cc3oc(cc3)[C]4[CH][CH][C](Br)[CH][CH]4)C2=O |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)CN1C(=O)S/C(=[CH][C]2=[CH][CH]=C(O2)[C]2[CH][CH][C]([CH][CH]2)Br)/C1=O |
| Gibbs energy | -4148.433603 |
| Thermal correction to Energy | 0.338647 |
| Thermal correction to Enthalpy | 0.339591 |
| Thermal correction to Gibbs energy | 0.258657 |
