GENERAL INFO

Title: /wB97XD_BS1_optimized_structures w_pha_prod1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194249
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -2742.03636715 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2742.03636715 Eh
Zero-point correction 0.658316 Eh
Thermal correction to Energy 0.701590 Eh
Thermal correction to Enthalpy 0.702535 Eh
Thermal correction to Gibbs Free Energy 0.587155 Eh
Sum of electronic and zero-point Energies -2741.378052 Eh
Sum of electronic and thermal Energies -2741.334777 Eh
Sum of electronic and thermal Enthalpies -2741.333833 Eh
Sum of electronic and thermal Free Energies -2741.449212 Eh

IR spectrum

Selected frequency:

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