GENERAL INFO

Title: 000014075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 O 4 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: -776.858756293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5187 -0.0001 -0.0003 5.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3244 -50.4927 -52.8749 -0.0002 -0.0002 -0.4145

JOB |

Energies

Energy Value Units
SCF Done: -776.858748648 Eh
Zero-point correction 0.068279 Eh
Thermal correction to Energy 0.075651 Eh
Thermal correction to Enthalpy 0.076595 Eh
Thermal correction to Gibbs Free Energy 0.036417 Eh
Sum of electronic and zero-point Energies -776.790470 Eh
Sum of electronic and thermal Energies -776.783098 Eh
Sum of electronic and thermal Enthalpies -776.782154 Eh
Sum of electronic and thermal Free Energies -776.822332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5187 -0.0001 0.0000 5.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9670 -50.5783 -52.7892 -0.0002 0.0000 -0.6070

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