GENERAL INFO

Title: 000123417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Cl 1 O 2 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: -1086.13047413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6466 0.8013 0.0004 3.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3202 -52.4717 -48.9162 -1.7917 0.0008 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1086.13044748 Eh
Zero-point correction 0.051620 Eh
Thermal correction to Energy 0.059308 Eh
Thermal correction to Enthalpy 0.060252 Eh
Thermal correction to Gibbs Free Energy 0.017848 Eh
Sum of electronic and zero-point Energies -1086.078828 Eh
Sum of electronic and thermal Energies -1086.071140 Eh
Sum of electronic and thermal Enthalpies -1086.070195 Eh
Sum of electronic and thermal Free Energies -1086.112600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6218 -0.9066 0.0004 3.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2740 -52.7047 -48.9162 -1.2754 -0.0009 0.0002

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