GENERAL INFO

Title: 000180924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 4 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: -2812.44917969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4205 4.1060 -0.3456 4.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4574 -152.1604 -147.7887 9.8450 -1.7987 2.7171

JOB |

Energies

Energy Value Units
SCF Done: -2812.44915560 Eh
Zero-point correction 0.169574 Eh
Thermal correction to Energy 0.188815 Eh
Thermal correction to Enthalpy 0.189759 Eh
Thermal correction to Gibbs Free Energy 0.119544 Eh
Sum of electronic and zero-point Energies -2812.279581 Eh
Sum of electronic and thermal Energies -2812.260341 Eh
Sum of electronic and thermal Enthalpies -2812.259397 Eh
Sum of electronic and thermal Free Energies -2812.329612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0128 4.2391 0.0381 4.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4429 -154.2922 -147.4133 -7.9436 -0.7273 -2.5222

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