GENERAL INFO

Title: /fragmentation_of_the_EDA_complex_with_Phtl_anion_as_donor DMSO-noH_radcial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330508
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C2H5OS
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -552.466830306 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6044 -5.1874 -0.8755 5.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4877 -34.4698 -33.4069 3.4400 0.3728 -1.6169

JOB |

Energies

Energy Value Units
SCF Done: -552.466830306 Eh
Zero-point correction 0.065917 Eh
Thermal correction to Energy 0.071641 Eh
Thermal correction to Enthalpy 0.072585 Eh
Thermal correction to Gibbs Free Energy 0.037003 Eh
Sum of electronic and zero-point Energies -552.400913 Eh
Sum of electronic and thermal Energies -552.395190 Eh
Sum of electronic and thermal Enthalpies -552.394245 Eh
Sum of electronic and thermal Free Energies -552.429827 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6044 -5.1874 -0.8755 5.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4877 -34.4698 -33.4069 3.4400 0.3728 -1.6169

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