GENERAL INFO

Title: ts-67-IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256529
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7Cl2MoNO4
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -1576.22309893 Eh

Spin

S^2

S**2 before annihilation = 2.0279

Report data Creative Commons License
This HTML file Creative Commons License