GENERAL INFO

Title: 000101258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Cl 2 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: -1546.54572816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0487 -3.6676 -0.1595 3.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1683 -62.7140 -70.1598 9.2773 2.3579 0.3608

JOB |

Energies

Energy Value Units
SCF Done: -1546.54574749 Eh
Zero-point correction 0.061756 Eh
Thermal correction to Energy 0.071200 Eh
Thermal correction to Enthalpy 0.072144 Eh
Thermal correction to Gibbs Free Energy 0.025808 Eh
Sum of electronic and zero-point Energies -1546.483991 Eh
Sum of electronic and thermal Energies -1546.474548 Eh
Sum of electronic and thermal Enthalpies -1546.473603 Eh
Sum of electronic and thermal Free Energies -1546.519939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2247 0.0056 3.1029 3.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8805 -70.4471 -57.3143 -0.0151 -8.4117 0.0168

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