GENERAL INFO

Title: /BDE SO2Me_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446051
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: CH3O2S
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -588.123219292 Eh

Spin

S^2

S**2 before annihilation = 0.7554

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7349 -2.4076 -0.4200 4.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9317 -47.0410 -22.0930 -10.5924 31.0496 15.6463

JOB |

Energies

Energy Value Units
SCF Done: -588.123219292 Eh
Zero-point correction 0.045534 Eh
Thermal correction to Energy 0.050203 Eh
Thermal correction to Enthalpy 0.051147 Eh
Thermal correction to Gibbs Free Energy 0.017439 Eh
Sum of electronic and zero-point Energies -588.077686 Eh
Sum of electronic and thermal Energies -588.073016 Eh
Sum of electronic and thermal Enthalpies -588.072072 Eh
Sum of electronic and thermal Free Energies -588.105780 Eh

Spin

S^2

S**2 before annihilation = 0.7554

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7349 -2.4076 -0.4200 4.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9317 -47.0410 -22.0930 -10.5924 31.0496 15.6463

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