GENERAL INFO

Title: 000261524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6O6S
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: -1004.51626885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 5.7349 -0.1486 5.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3831 -74.6974 -66.4753 0.1679 6.5171 0.2863

JOB |

Energies

Energy Value Units
SCF Done: -1004.51629613 Eh
Zero-point correction 0.108206 Eh
Thermal correction to Energy 0.120698 Eh
Thermal correction to Enthalpy 0.121642 Eh
Thermal correction to Gibbs Free Energy 0.068404 Eh
Sum of electronic and zero-point Energies -1004.408090 Eh
Sum of electronic and thermal Energies -1004.395598 Eh
Sum of electronic and thermal Enthalpies -1004.394654 Eh
Sum of electronic and thermal Free Energies -1004.447893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -5.7366 0.0008 5.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5159 -75.9293 -65.3333 -0.0098 -4.5748 0.0044

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