GENERAL INFO

Title: 000001133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 O 2 S 1
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: -626.767180782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8387 -2.8851 -0.6458 3.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2847 -40.4319 -37.5494 -5.2019 -1.4298 -0.5572

JOB |

Energies

Energy Value Units
SCF Done: -626.767197318 Eh
Zero-point correction 0.058912 Eh
Thermal correction to Energy 0.064927 Eh
Thermal correction to Enthalpy 0.065872 Eh
Thermal correction to Gibbs Free Energy 0.028546 Eh
Sum of electronic and zero-point Energies -626.708286 Eh
Sum of electronic and thermal Energies -626.702270 Eh
Sum of electronic and thermal Enthalpies -626.701326 Eh
Sum of electronic and thermal Free Energies -626.738652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8746 -2.9460 0.0089 3.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6812 -40.4384 -37.4575 4.2931 -0.0415 -0.0255

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