GENERAL INFO

Title: 000163511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 4 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: -2465.28073839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.1719 0.0002 4.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6707 -91.9093 -90.7451 -0.0003 4.6364 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2465.28072318 Eh
Zero-point correction 0.042898 Eh
Thermal correction to Energy 0.054681 Eh
Thermal correction to Enthalpy 0.055625 Eh
Thermal correction to Gibbs Free Energy 0.001597 Eh
Sum of electronic and zero-point Energies -2465.237825 Eh
Sum of electronic and thermal Energies -2465.226042 Eh
Sum of electronic and thermal Enthalpies -2465.225098 Eh
Sum of electronic and thermal Free Energies -2465.279126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.1719 0.0000 4.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4092 -93.4146 -91.0070 0.0000 -4.4542 0.0000

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