GENERAL INFO

Title: /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_dmadts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194212
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2965.06262873 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2965.06262873 Eh
Zero-point correction 0.658568 Eh
Thermal correction to Energy 0.706819 Eh
Thermal correction to Enthalpy 0.707763 Eh
Thermal correction to Gibbs Free Energy 0.580229 Eh
Sum of electronic and zero-point Energies -2964.404061 Eh
Sum of electronic and thermal Energies -2964.355810 Eh
Sum of electronic and thermal Enthalpies -2964.354865 Eh
Sum of electronic and thermal Free Energies -2964.482399 Eh

IR spectrum

Selected frequency:

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