GENERAL INFO

Title: /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_pha_ts1r
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194215
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
Calculation type: Geometry optimization TS
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: -2740.58616168 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2740.58616168 Eh
Zero-point correction 0.652537 Eh
Thermal correction to Energy 0.696273 Eh
Thermal correction to Enthalpy 0.697217 Eh
Thermal correction to Gibbs Free Energy 0.581137 Eh
Sum of electronic and zero-point Energies -2739.933624 Eh
Sum of electronic and thermal Energies -2739.889889 Eh
Sum of electronic and thermal Enthalpies -2739.888944 Eh
Sum of electronic and thermal Free Energies -2740.005025 Eh

IR spectrum

Selected frequency:

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