GENERAL INFO

Title: 000244171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6O3S
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: -817.065024637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3283 0.9936 1.5108 4.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7981 -61.0003 -63.5079 0.8169 7.6296 2.2751

JOB |

Energies

Energy Value Units
SCF Done: -817.065037109 Eh
Zero-point correction 0.101169 Eh
Thermal correction to Energy 0.110772 Eh
Thermal correction to Enthalpy 0.111716 Eh
Thermal correction to Gibbs Free Energy 0.065875 Eh
Sum of electronic and zero-point Energies -816.963868 Eh
Sum of electronic and thermal Energies -816.954265 Eh
Sum of electronic and thermal Enthalpies -816.953321 Eh
Sum of electronic and thermal Free Energies -816.999162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3570 -1.1601 1.2940 4.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8785 -59.1958 -65.1737 2.6543 -6.3475 -1.5195

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