GENERAL INFO

Title: DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493247
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C2H6OS
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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

JOB |

Energies

Energy Value Units
SCF Done: -552.640180929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4146 -3.8473 0.0000 5.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2555 -33.7635 -27.7737 -2.5102 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.640180929 Eh
Zero-point correction 0.079421 Eh
Thermal correction to Energy 0.085024 Eh
Thermal correction to Enthalpy 0.085968 Eh
Thermal correction to Gibbs Free Energy 0.051153 Eh
Sum of electronic and zero-point Energies -552.560760 Eh
Sum of electronic and thermal Energies -552.555157 Eh
Sum of electronic and thermal Enthalpies -552.554212 Eh
Sum of electronic and thermal Free Energies -552.589028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4146 -3.8473 -0.0000 5.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2555 -33.7635 -27.7737 -2.5102 0.0000 0.0000

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