GENERAL INFO

Title: CH3SO2O-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486396
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: CH3O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -663.547344234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4269 0.0012 -0.0076 4.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7896 -45.4299 -45.4248 0.0026 -0.0158 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -663.547344234 Eh
Zero-point correction 0.050003 Eh
Thermal correction to Energy 0.055050 Eh
Thermal correction to Enthalpy 0.055995 Eh
Thermal correction to Gibbs Free Energy 0.021738 Eh
Sum of electronic and zero-point Energies -663.497341 Eh
Sum of electronic and thermal Energies -663.492294 Eh
Sum of electronic and thermal Enthalpies -663.491350 Eh
Sum of electronic and thermal Free Energies -663.525606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4269 0.0012 -0.0076 4.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7896 -45.4299 -45.4248 0.0026 -0.0158 -0.0006

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