GENERAL INFO

Title: /B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadtsa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194233
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
Calculation type: Geometry optimization TS
Method(s): RB3LYP - 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: -2967.33040470 Eh
Zero-point correction 0.653831 Eh
Thermal correction to Energy 0.702908 Eh
Thermal correction to Enthalpy 0.703852 Eh
Thermal correction to Gibbs Free Energy 0.574205 Eh
Sum of electronic and zero-point Energies -2966.676574 Eh
Sum of electronic and thermal Energies -2966.627497 Eh
Sum of electronic and thermal Enthalpies -2966.626553 Eh
Sum of electronic and thermal Free Energies -2966.756200 Eh

IR spectrum

Selected frequency:

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