GENERAL INFO

Title: 9-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304797
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C6H7Cl2MoNO3
Calculation type: Single point Structure
Method(s): UB3PW91

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1502.05873678 Eh

Energy Value Units
HF -1502.0587368 Eh

Spin

S^2

S**2 before annihilation = 0.7277

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