GENERAL INFO

Title: 000230255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2S2
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: -2254.66804883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6815 -125.2589 -136.4048 9.1747 -0.7430 7.5354

JOB |

Energies

Energy Value Units
SCF Done: -2254.66795568 Eh
Zero-point correction 0.195887 Eh
Thermal correction to Energy 0.212100 Eh
Thermal correction to Enthalpy 0.213044 Eh
Thermal correction to Gibbs Free Energy 0.150848 Eh
Sum of electronic and zero-point Energies -2254.472068 Eh
Sum of electronic and thermal Energies -2254.455856 Eh
Sum of electronic and thermal Enthalpies -2254.454912 Eh
Sum of electronic and thermal Free Energies -2254.517108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7856 -125.2704 -135.2901 -8.0774 0.4891 8.1101

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