GENERAL INFO

Title: 000153962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97961
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: -3806.25082340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5853 0.0910 -4.0162 4.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7311 -179.0203 -173.8208 0.3104 12.4484 11.5638

JOB |

Energies

Energy Value Units
SCF Done: -3806.25083821 Eh
Zero-point correction 0.153706 Eh
Thermal correction to Energy 0.176693 Eh
Thermal correction to Enthalpy 0.177637 Eh
Thermal correction to Gibbs Free Energy 0.098065 Eh
Sum of electronic and zero-point Energies -3806.097132 Eh
Sum of electronic and thermal Energies -3806.074145 Eh
Sum of electronic and thermal Enthalpies -3806.073201 Eh
Sum of electronic and thermal Free Energies -3806.152773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4618 0.1050 4.0628 4.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4826 -178.8024 -174.9116 -0.1373 13.3457 -12.3173

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