GENERAL INFO

Title: /Molecules DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330730
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C2H6OS
Calculation type: Single point Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.820393167 Eh
Zero-point correction 0.078017 Eh
Thermal correction to Energy 0.083721 Eh
Thermal correction to Enthalpy 0.084665 Eh
Thermal correction to Gibbs Free Energy 0.049688 Eh
Sum of electronic and zero-point Energies -552.742376 Eh
Sum of electronic and thermal Energies -552.736673 Eh
Sum of electronic and thermal Enthalpies -552.735728 Eh
Sum of electronic and thermal Free Energies -552.770705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.8259 -0.8273 3.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6759 -36.2488 -32.5671 -0.0002 -0.0001 -1.6809

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