| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1csc(n1)NC(=O)c2cc3cc(ccc3o2)Br |
| Molar mass | 335.95681 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23085 |
| Number of basis functions | 322 |
| Zero Point Vibrational Energy | 0.213773 |
| InChI | InChI=1/C13H9BrN2O2S/c1-7-6-19-13(15-7)16-12(17)11-5-8-4-9(14)2-3-10(8)18-11/h2-6H,1H3,(H,15,16,17)/f/h16H |
| Number of occupied orbitals | 84 |
| Energy at 0K | -3723.349706 |
| Input SMILES | Brc1ccc2c(c1)cc(o2)C(=O)Nc1scc(n1)C |
| Number of orbitals | 322 |
| Number of virtual orbitals | 238 |
| Standard InChI | InChI=1S/C13H9BrN2O2S/c1-7-6-19-13(15-7)16-12(17)11-5-8-4-9(14)2-3-10(8)18-11/h2-6H,1H3,(H,15,16,17) |
| Total Energy | -3723.334344 |
| Entropy | 2.083180D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3723.3334 |
| Standard InChI Key | InChIKey=JJRNURFDENPOPU-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cc1csc(NC(=O)C2=C[C]3[CH][C](Br)[CH][CH][C]3O2)n1 |
| SMILES | O=C(C1=[CH][C]2[C]([CH][CH][C]([CH]2)Br)O1)N[C]1SC=[C]([N]=1)C |
| Gibbs energy | -3723.39551 |
| Thermal correction to Energy | 0.229135 |
| Thermal correction to Enthalpy | 0.230079 |
| Thermal correction to Gibbs energy | 0.167969 |
