GENERAL INFO

Title: 000117416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 4 Cl 4 O 2 S 2
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: -3397.40983109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1421 0.0000 3.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5390 -195.9901 -179.7041 -0.0002 0.0370 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3397.40983109 Eh
Zero-point correction 0.149628 Eh
Thermal correction to Energy 0.170197 Eh
Thermal correction to Enthalpy 0.171141 Eh
Thermal correction to Gibbs Free Energy 0.097702 Eh
Sum of electronic and zero-point Energies -3397.260203 Eh
Sum of electronic and thermal Energies -3397.239634 Eh
Sum of electronic and thermal Enthalpies -3397.238690 Eh
Sum of electronic and thermal Free Energies -3397.312130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.1421 0.0000 3.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5389 -196.6003 -179.7041 0.0000 -0.0370 0.0002

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