GENERAL INFO

Title: 000077642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 2 O 3 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: -1620.51475405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2354 -2.9293 -0.1335 3.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3769 -71.0090 -70.3649 -1.9552 -0.1233 -0.1049

JOB |

Energies

Energy Value Units
SCF Done: -1620.51475006 Eh
Zero-point correction 0.044061 Eh
Thermal correction to Energy 0.054015 Eh
Thermal correction to Enthalpy 0.054960 Eh
Thermal correction to Gibbs Free Energy 0.006149 Eh
Sum of electronic and zero-point Energies -1620.470689 Eh
Sum of electronic and thermal Energies -1620.460735 Eh
Sum of electronic and thermal Enthalpies -1620.459790 Eh
Sum of electronic and thermal Free Energies -1620.508601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2156 -2.9472 0.0142 3.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9255 -72.6860 -70.3559 -1.5972 0.0238 0.0059

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