GENERAL INFO

Title: /PBE1PBE-D3(0)_BS1_optimized_structures d3p0_btdreal_tsrr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194200
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C34H42Mo3N3O8S4
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: -2330.38152988 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2330.38152988 Eh
Zero-point correction 0.726101 Eh
Thermal correction to Energy 0.785882 Eh
Thermal correction to Enthalpy 0.786826 Eh
Thermal correction to Gibbs Free Energy 0.627992 Eh
Sum of electronic and zero-point Energies -2329.655429 Eh
Sum of electronic and thermal Energies -2329.595648 Eh
Sum of electronic and thermal Enthalpies -2329.594704 Eh
Sum of electronic and thermal Free Energies -2329.753538 Eh

IR spectrum

Selected frequency:

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