GENERAL INFO

Title: 000190703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 6 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: -3806.24855622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2641 2.1670 -3.6340 4.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8572 -189.7219 -173.4075 5.9282 -13.5810 8.6108

JOB |

Energies

Energy Value Units
SCF Done: -3806.24851719 Eh
Zero-point correction 0.153759 Eh
Thermal correction to Energy 0.176715 Eh
Thermal correction to Enthalpy 0.177659 Eh
Thermal correction to Gibbs Free Energy 0.098257 Eh
Sum of electronic and zero-point Energies -3806.094758 Eh
Sum of electronic and thermal Energies -3806.071802 Eh
Sum of electronic and thermal Enthalpies -3806.070858 Eh
Sum of electronic and thermal Free Energies -3806.150260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4377 0.7340 4.1523 4.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6618 -182.2107 -182.3181 -0.1434 -14.5895 -12.7463

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