| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1c(ccs1)Br)Nc2ccc(cc2[N+](=O)[O-])F |
| Molar mass | 343.96304 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.8918 |
| Number of basis functions | 324 |
| Zero Point Vibrational Energy | 0.222535 |
| InChI | InChI=1/C12H10BrFN2O2S/c1-7(12-9(13)4-5-19-12)15-10-3-2-8(14)6-11(10)16(17)18/h2-7,15H,1H3/t7-/m0/s1 |
| Number of occupied orbitals | 86 |
| Energy at 0K | -3785.326868 |
| Input SMILES | Fc1ccc(c(c1)[N+](=O)[O-])N[C@H](c1sccc1Br)C |
| Number of orbitals | 324 |
| Number of virtual orbitals | 238 |
| Standard InChI | InChI=1S/C12H10BrFN2O2S/c1-7(12-9(13)4-5-19-12)15-10-3-2-8(14)6-11(10)16(17)18/h2-7,15H,1H3/t7-/m0/s1 |
| Total Energy | -3785.310351 |
| Entropy | 2.227570D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3785.309406 |
| Standard InChI Key | InChIKey=ZNZJDNIIZYICGV-ZETCQYMHSA-N |
| Final Isomeric SMILES | C[C@H](N[C]1[CH][CH][C](F)[CH][C]1N([O])[O])c2sccc2Br |
| SMILES | C[C@@H](C1=[C]([CH]=[CH]S1)Br)N[C]1[CH][CH][C]([CH][C]1[N]([O])[O])F |
| Gibbs energy | -3785.375821 |
| Thermal correction to Energy | 0.239052 |
| Thermal correction to Enthalpy | 0.239996 |
| Thermal correction to Gibbs energy | 0.173582 |
