GENERAL INFO

Title: 000042037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 4 N 1 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: -2905.87455162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6992 0.0333 4.1064 6.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8104 -155.8210 -163.4814 -4.0352 13.9651 1.8206

JOB |

Energies

Energy Value Units
SCF Done: -2905.87448801 Eh
Zero-point correction 0.203707 Eh
Thermal correction to Energy 0.225880 Eh
Thermal correction to Enthalpy 0.226824 Eh
Thermal correction to Gibbs Free Energy 0.149471 Eh
Sum of electronic and zero-point Energies -2905.670781 Eh
Sum of electronic and thermal Energies -2905.648608 Eh
Sum of electronic and thermal Enthalpies -2905.647664 Eh
Sum of electronic and thermal Free Energies -2905.725017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7747 0.9387 -3.9075 6.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3779 -158.0245 -161.8881 8.4441 -12.7530 3.9341

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