GENERAL INFO

Title: 000018056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 1 O 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: -1050.26032363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9991 0.0938 0.0142 4.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8594 -53.6993 -49.6221 1.7978 0.0263 -0.0526

JOB |

Energies

Energy Value Units
SCF Done: -1050.26034447 Eh
Zero-point correction 0.075363 Eh
Thermal correction to Energy 0.083135 Eh
Thermal correction to Enthalpy 0.084079 Eh
Thermal correction to Gibbs Free Energy 0.041489 Eh
Sum of electronic and zero-point Energies -1050.184981 Eh
Sum of electronic and thermal Energies -1050.177209 Eh
Sum of electronic and thermal Enthalpies -1050.176265 Eh
Sum of electronic and thermal Free Energies -1050.218856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9817 -0.3872 0.0011 4.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3103 -54.0984 -49.6214 -2.1418 -0.0062 0.0015

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