GENERAL INFO

Title: 000250112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1168.38878184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8149 2.3500 -1.7024 3.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5001 -93.1393 -118.1302 -3.5067 4.4473 -5.1409

JOB |

Energies

Energy Value Units
SCF Done: -1168.38867458 Eh
Zero-point correction 0.325009 Eh
Thermal correction to Energy 0.344873 Eh
Thermal correction to Enthalpy 0.345817 Eh
Thermal correction to Gibbs Free Energy 0.273255 Eh
Sum of electronic and zero-point Energies -1168.063666 Eh
Sum of electronic and thermal Energies -1168.043801 Eh
Sum of electronic and thermal Enthalpies -1168.042857 Eh
Sum of electronic and thermal Free Energies -1168.115420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5167 -2.1926 -2.1469 3.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9109 -106.8237 -117.5255 0.1812 -7.1817 -0.4298

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