GENERAL INFO

Title: CH3SO2OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486412
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: CH4O3S
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -664.016103451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6602 3.9072 -0.0742 5.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3096 -33.9918 -41.9112 2.0773 -0.2568 0.2787

JOB |

Energies

Energy Value Units
SCF Done: -664.016103451 Eh
Zero-point correction 0.061291 Eh
Thermal correction to Energy 0.067025 Eh
Thermal correction to Enthalpy 0.067969 Eh
Thermal correction to Gibbs Free Energy 0.032469 Eh
Sum of electronic and zero-point Energies -663.954812 Eh
Sum of electronic and thermal Energies -663.949079 Eh
Sum of electronic and thermal Enthalpies -663.948135 Eh
Sum of electronic and thermal Free Energies -663.983634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6602 3.9072 -0.0742 5.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3096 -33.9918 -41.9112 2.0773 -0.2568 0.2787

Report data Creative Commons License
This HTML file Creative Commons License