Molecular structures and vibrational parameters for all the four possible conformers of sulfanilamide were studied using Gaussian 09 software and PEDs were calculated using GAR2PED software. MEP and HOMO-LUMO energies were computed and NBO analysis was carried out. Optimized geometries possess C_s symmetry. Out of 51 normal modes, 26 modes are conformer sensitive, out of which 2 modes show frequency variation above 75 cm⁻¹ in going from one conformer to another. Out of the 6 internal modes of NH₂, 4 modes were found at lower frequencies for S-NH₂ group compared to C-NH₂ group, due to presence of intra-molecular O⋯H bonds in the SO₂(NH₂) group. Strength of nucleophilic attack is stronger with the H atoms of C-NH₂ group compared to the H atoms of the S-NH₂ group. Intra-molecular O⋯H bonds also lead to difference in corresponding geometrical parameters of S-NH₂ and C-NH₂ groups and difference in atomic charges at corresponding sites.

使用高斯09软件研究了磺胺的所有四个可能构象异构体的分子结构和振动参数，并使用GAR2PED软件计算了PED。计算MEP和HOMO-LUMO能量，并进行NBO分析。优化的几何形状具有C _s对称性。在51种正常模式中，有26种模式对众筹敏感，其中2种模式在从一个众筹者过渡到另一种众筹时表现出高于75 cm ^-1的频率变化。出NH的6种内部模式₂，在对S-NH较低的频率中发现的4种模式₂组相比C-NH ₂基团，由于在SO分子内ö⋯H键存在₂（NH ₂） 团体。与S-NH ₂基团的H原子相比，C-NH ₂基团的H原子的亲核攻击强度更强。分子内的O⋯H键还导致S-NH ₂和C-NH ₂基团的相应几何参数的差异以及相应位点的原子电荷的差异。