The geometric structures of X(AuPH3)(4)(+) (X = N, P, As, Sb) compounds have been determined by DFT and ab-initio methods. In agreement with experiment, N(AuPH3)(4)(+) is T-d and As(AuPH3)(4)(+) is C-4v with an apical As atom. Calculated molecular and experimental crystal structure parameters are compared. The structures of X(AuPH3)(4)(+) (X = P, Sb) are predicted. P(AuPH3)(4)(+) favors T-d, as confirmed by CC2. The closed-shell interaction distances of Au center dot center dot center dot Au from X alpha are consistent with the experimental values. The electronic structures and chemical deformation densities are analyzed.