GENERAL INFO

Title: 000232170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Cl4O2S
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: -2848.41003798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.7010 -0.0008 2.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5985 -144.5374 -146.2774 -0.0020 4.8538 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2848.41002276 Eh
Zero-point correction 0.147278 Eh
Thermal correction to Energy 0.165674 Eh
Thermal correction to Enthalpy 0.166618 Eh
Thermal correction to Gibbs Free Energy 0.096174 Eh
Sum of electronic and zero-point Energies -2848.262745 Eh
Sum of electronic and thermal Energies -2848.244349 Eh
Sum of electronic and thermal Enthalpies -2848.243405 Eh
Sum of electronic and thermal Free Energies -2848.313849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0013 2.7007 2.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9561 -144.9183 -143.4794 2.5134 -0.0012 0.0009

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