GENERAL INFO

Title: 000017772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -1011.00694210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3888 -0.5049 0.2174 3.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5244 -47.4690 -43.4118 -0.5869 -0.6451 -0.6103

JOB |

Energies

Energy Value Units
SCF Done: -1011.00693117 Eh
Zero-point correction 0.047109 Eh
Thermal correction to Energy 0.053628 Eh
Thermal correction to Enthalpy 0.054572 Eh
Thermal correction to Gibbs Free Energy 0.015341 Eh
Sum of electronic and zero-point Energies -1010.959823 Eh
Sum of electronic and thermal Energies -1010.953303 Eh
Sum of electronic and thermal Enthalpies -1010.952359 Eh
Sum of electronic and thermal Free Energies -1010.991590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3623 -0.6939 0.0019 3.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0026 -47.9532 -43.3881 -0.8081 -0.0017 0.0023

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