GENERAL INFO

Title: /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_Praprodr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194205
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C15H40Cl3Mo3N6OS4
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: -2624.23440443 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2624.23440443 Eh
Zero-point correction 0.607785 Eh
Thermal correction to Energy 0.648697 Eh
Thermal correction to Enthalpy 0.649641 Eh
Thermal correction to Gibbs Free Energy 0.540641 Eh
Sum of electronic and zero-point Energies -2623.626620 Eh
Sum of electronic and thermal Energies -2623.585708 Eh
Sum of electronic and thermal Enthalpies -2623.584763 Eh
Sum of electronic and thermal Free Energies -2623.693764 Eh

IR spectrum

Selected frequency:

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