GENERAL INFO

Title: /BP86-D3(BJ)_BS1_optimized_structures ff_cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194245
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C12H36Cl3Mo3N6S4
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2434.69739859 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2434.69739859 Eh
Zero-point correction 0.520953 Eh
Thermal correction to Energy 0.559014 Eh
Thermal correction to Enthalpy 0.559959 Eh
Thermal correction to Gibbs Free Energy 0.456194 Eh
Sum of electronic and zero-point Energies -2434.176445 Eh
Sum of electronic and thermal Energies -2434.138384 Eh
Sum of electronic and thermal Enthalpies -2434.137440 Eh
Sum of electronic and thermal Free Energies -2434.241205 Eh

IR spectrum

Selected frequency:

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