GENERAL INFO

Title: opt_SO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97607
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: O2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -548.365658411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1415 0.0000 2.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3750 -22.3939 -20.4395 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -548.365658411 Eh
Zero-point correction 0.006775 Eh
Thermal correction to Energy 0.009857 Eh
Thermal correction to Enthalpy 0.010802 Eh
Thermal correction to Gibbs Free Energy -0.018114 Eh
Sum of electronic and zero-point Energies -548.358884 Eh
Sum of electronic and thermal Energies -548.355801 Eh
Sum of electronic and thermal Enthalpies -548.354857 Eh
Sum of electronic and thermal Free Energies -548.383772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1415 0.0000 2.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3750 -22.3939 -20.4395 -0.0000 0.0000 -0.0000

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