GENERAL INFO

Title: 000199211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -1164.49835981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7696 -3.0973 0.9359 5.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9598 -64.5209 -57.5449 -2.2252 3.1250 5.2943

JOB |

Energies

Energy Value Units
SCF Done: -1164.49831654 Eh
Zero-point correction 0.107791 Eh
Thermal correction to Energy 0.116539 Eh
Thermal correction to Enthalpy 0.117483 Eh
Thermal correction to Gibbs Free Energy 0.073314 Eh
Sum of electronic and zero-point Energies -1164.390525 Eh
Sum of electronic and thermal Energies -1164.381778 Eh
Sum of electronic and thermal Enthalpies -1164.380834 Eh
Sum of electronic and thermal Free Energies -1164.425003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3768 3.6639 0.7984 5.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6459 -64.5658 -56.4655 -1.0150 -2.6573 -4.1386

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