GENERAL INFO

Title: /PBE1PBE-D3(0)_BS1_optimized_structures d3p0_dmad_tsalar
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194203
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C36H42Mo3N3O10S4
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: -2556.84307099 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2556.84307099 Eh
Zero-point correction 0.746908 Eh
Thermal correction to Energy 0.810128 Eh
Thermal correction to Enthalpy 0.811072 Eh
Thermal correction to Gibbs Free Energy 0.643414 Eh
Sum of electronic and zero-point Energies -2556.096163 Eh
Sum of electronic and thermal Energies -2556.032943 Eh
Sum of electronic and thermal Enthalpies -2556.031999 Eh
Sum of electronic and thermal Free Energies -2556.199657 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License