GENERAL INFO

Title: 000190702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114173
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: -3806.24707416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7600 -1.3758 5.1273 5.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2126 -188.3165 -177.1654 -6.3586 9.1851 8.9310

JOB |

Energies

Energy Value Units
SCF Done: -3806.24702399 Eh
Zero-point correction 0.153752 Eh
Thermal correction to Energy 0.176744 Eh
Thermal correction to Enthalpy 0.177688 Eh
Thermal correction to Gibbs Free Energy 0.097887 Eh
Sum of electronic and zero-point Energies -3806.093272 Eh
Sum of electronic and thermal Energies -3806.070280 Eh
Sum of electronic and thermal Enthalpies -3806.069336 Eh
Sum of electronic and thermal Free Energies -3806.149137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3538 1.7008 5.1530 5.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4517 -190.3537 -176.2794 -4.9978 -6.7595 -9.8756

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