GENERAL INFO

Title: 000184218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H2O4S2
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: -1173.55808395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0764 -0.1694 4.2742 4.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2664 -64.6857 -63.0622 4.8383 0.2244 0.2680

JOB |

Energies

Energy Value Units
SCF Done: -1173.55807242 Eh
Zero-point correction 0.037539 Eh
Thermal correction to Energy 0.049914 Eh
Thermal correction to Enthalpy 0.050858 Eh
Thermal correction to Gibbs Free Energy -0.009338 Eh
Sum of electronic and zero-point Energies -1173.520533 Eh
Sum of electronic and thermal Energies -1173.508158 Eh
Sum of electronic and thermal Enthalpies -1173.507214 Eh
Sum of electronic and thermal Free Energies -1173.567410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 -0.0709 -4.2769 4.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4390 -63.4790 -63.0914 -4.4947 0.1073 0.3079

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