Elements analysis, NMR spectroscopy, and FT-IR spectroscopy were used to successfully synthesise and characterise a new As(III)-dithiocarbamate complex. The CN band obtained at 1470 cm−1 for the complex indicates its partial double-bonded nature. By using the GIAO technique, 13C NMR and 1H NMR analyses were performed with the DFT/B3LYP method with a LANL2DZ base set. Chemical reactivity of the molecule, MEP surface, HOMO-LUMO analysis, and dipole moment are illustrations of molecular characteristics that have been studied at the same level of theory. Thioureide (CN) and CS bands are experimentally noticed at 1459 and 1011 cm-1, which were determined computationally to be 1467.82 cm-1 and 922.13 cm-1, respectively, using the DFT (B3LYP/LANL2DZ) method. The molecular structure contains C-N and C-S bond distances which ranged between 1.3525 to 1.3599 Å and 1.7377 to 1.8428 Å, respectively. The use of the Agar-well diffusion method, the complex's antibacterial activity was investigated against bacteria, and fungus species.