GENERAL INFO

Title: /B97D3_BS1_optimized_structures b97d3_pha_ts1ai19r
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194257
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
Calculation type: Geometry optimization TS
Method(s): RB97D3 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2742.39912269 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2742.39912269 Eh
Zero-point correction 0.634944 Eh
Thermal correction to Energy 0.680434 Eh
Thermal correction to Enthalpy 0.681378 Eh
Thermal correction to Gibbs Free Energy 0.561033 Eh
Sum of electronic and zero-point Energies -2741.764178 Eh
Sum of electronic and thermal Energies -2741.718689 Eh
Sum of electronic and thermal Enthalpies -2741.717745 Eh
Sum of electronic and thermal Free Energies -2741.838090 Eh

IR spectrum

Selected frequency:

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