GENERAL INFO

Title: ts-45-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304807
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H14Cl2MoO4
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: -1526.79516695 Eh

Energy Value Units
HF -1526.7951669 Eh

Spin

S^2

S**2 before annihilation = 0.2113

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