GENERAL INFO

Title: /PBE1PBE-D3(0)_BS1_optimized_structures d3p0_pha_tsa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194197
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C38H42Mo3N3O6S4
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 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: -2332.36647396 Eh
Zero-point correction 0.741305 Eh
Thermal correction to Energy 0.799913 Eh
Thermal correction to Enthalpy 0.800857 Eh
Thermal correction to Gibbs Free Energy 0.645310 Eh
Sum of electronic and zero-point Energies -2331.625169 Eh
Sum of electronic and thermal Energies -2331.566561 Eh
Sum of electronic and thermal Enthalpies -2331.565617 Eh
Sum of electronic and thermal Free Energies -2331.721164 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -2332.36647396 Eh
Zero-point correction 0.741305 Eh
Thermal correction to Energy 0.799913 Eh
Thermal correction to Enthalpy 0.800857 Eh
Thermal correction to Gibbs Free Energy 0.645310 Eh
Sum of electronic and zero-point Energies -2331.625169 Eh
Sum of electronic and thermal Energies -2331.566561 Eh
Sum of electronic and thermal Enthalpies -2331.565617 Eh
Sum of electronic and thermal Free Energies -2331.721164 Eh

IR spectrum

Selected frequency:

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