GENERAL INFO

Title: /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_clusterf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194217
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C12H36Cl3Mo3N6S4
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
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: -2432.55887222 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2432.55887222 Eh
Zero-point correction 0.541457 Eh
Thermal correction to Energy 0.578087 Eh
Thermal correction to Enthalpy 0.579031 Eh
Thermal correction to Gibbs Free Energy 0.478635 Eh
Sum of electronic and zero-point Energies -2432.017415 Eh
Sum of electronic and thermal Energies -2431.980786 Eh
Sum of electronic and thermal Enthalpies -2431.979841 Eh
Sum of electronic and thermal Free Energies -2432.080237 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License