GENERAL INFO

Title: 000190701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114174
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: -3806.24978859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8092 -0.4229 -3.8215 5.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0489 -172.2546 -183.3012 4.1326 15.6898 8.3919

JOB |

Energies

Energy Value Units
SCF Done: -3806.24977576 Eh
Zero-point correction 0.153577 Eh
Thermal correction to Energy 0.176630 Eh
Thermal correction to Enthalpy 0.177574 Eh
Thermal correction to Gibbs Free Energy 0.097820 Eh
Sum of electronic and zero-point Energies -3806.096199 Eh
Sum of electronic and thermal Energies -3806.073146 Eh
Sum of electronic and thermal Enthalpies -3806.072202 Eh
Sum of electronic and thermal Free Energies -3806.151956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7875 3.3418 1.9439 5.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0465 -171.6184 -184.0678 -15.3965 -6.0285 -8.4191

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