| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]C([NH+]=c2c1)SCC(=O)c3ccc(s3)Br |
| Molar mass | 353.94962 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 4.10725 |
| Number of basis functions | 330 |
| Zero Point Vibrational Energy | 0.236469 |
| InChI | InChI=1/C13H11BrN2OS2/c14-12-6-5-11(19-12)10(17)7-18-13-15-8-3-1-2-4-9(8)16-13/h1-6,13,15-16H,7H2 |
| Number of occupied orbitals | 88 |
| Energy at 0K | -4046.473033 |
| Input SMILES | Brc1ccc(s1)C(=O)CSC1[NH+]=c2c(=[NH+]1)cccc2 |
| Number of orbitals | 330 |
| Number of virtual orbitals | 242 |
| Standard InChI | InChI=1S/C13H11BrN2OS2/c14-12-6-5-11(19-12)10(17)7-18-13-15-8-3-1-2-4-9(8)16-13/h1-6,13,15-16H,7H2 |
| Total Energy | -4046.456665 |
| Entropy | 2.208788D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4046.455721 |
| Standard InChI Key | InChIKey=JJRQRMXISIYKEE-UHFFFAOYSA-N |
| Final Isomeric SMILES | Brc1sc(cc1)C(=O)CSC2N[C]3C=CC=C[C]3N2 |
| SMILES | O=C(C1=[CH][CH]=C(S1)Br)CS[C@@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]1 |
| Gibbs energy | -4046.521576 |
| Thermal correction to Energy | 0.252837 |
| Thermal correction to Enthalpy | 0.253781 |
| Thermal correction to Gibbs energy | 0.187927 |
