GENERAL INFO

Title: 000018588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 1 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: -975.084169915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3370 -3.2559 0.0949 3.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6153 -44.9412 -43.2844 -1.2995 0.0295 -0.3922

JOB |

Energies

Energy Value Units
SCF Done: -975.084180821 Eh
Zero-point correction 0.073170 Eh
Thermal correction to Energy 0.078881 Eh
Thermal correction to Enthalpy 0.079826 Eh
Thermal correction to Gibbs Free Energy 0.042795 Eh
Sum of electronic and zero-point Energies -975.011011 Eh
Sum of electronic and thermal Energies -975.005299 Eh
Sum of electronic and thermal Enthalpies -975.004355 Eh
Sum of electronic and thermal Free Energies -975.041386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2906 3.2760 0.0117 3.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1734 -42.9161 -43.3440 2.1919 0.3386 -0.4167

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