GENERAL INFO

Title: 000006395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 O 3 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: -663.689748548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1306 0.0970 -0.6024 3.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4138 -44.0555 -34.5650 -0.8751 -7.1932 1.4955

JOB |

Energies

Energy Value Units
SCF Done: -663.689747042 Eh
Zero-point correction 0.056575 Eh
Thermal correction to Energy 0.063448 Eh
Thermal correction to Enthalpy 0.064393 Eh
Thermal correction to Gibbs Free Energy 0.026344 Eh
Sum of electronic and zero-point Energies -663.633172 Eh
Sum of electronic and thermal Energies -663.626299 Eh
Sum of electronic and thermal Enthalpies -663.625354 Eh
Sum of electronic and thermal Free Energies -663.663403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0731 0.8532 0.0007 3.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7767 -35.6792 -44.2495 -7.4064 0.0267 -0.0259

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