GENERAL INFO

Title: 000096541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 O 8 S 2
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: -1474.03321955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7976 -0.0001 3.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0280 -80.6484 -87.0079 0.0000 -0.3929 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1474.03319983 Eh
Zero-point correction 0.058720 Eh
Thermal correction to Energy 0.071469 Eh
Thermal correction to Enthalpy 0.072413 Eh
Thermal correction to Gibbs Free Energy 0.017997 Eh
Sum of electronic and zero-point Energies -1473.974480 Eh
Sum of electronic and thermal Energies -1473.961731 Eh
Sum of electronic and thermal Enthalpies -1473.960786 Eh
Sum of electronic and thermal Free Energies -1474.015203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7976 0.0000 3.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0421 -79.7632 -86.9950 0.0000 -0.0927 0.0000

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