GENERAL INFO

Title: 000017038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -2828.76750403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0398 0.7852 1.1756 5.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8973 -152.6426 -135.4666 -3.1845 -2.0180 2.6897

JOB |

Energies

Energy Value Units
SCF Done: -2828.76751184 Eh
Zero-point correction 0.175235 Eh
Thermal correction to Energy 0.193774 Eh
Thermal correction to Enthalpy 0.194719 Eh
Thermal correction to Gibbs Free Energy 0.125684 Eh
Sum of electronic and zero-point Energies -2828.592277 Eh
Sum of electronic and thermal Energies -2828.573737 Eh
Sum of electronic and thermal Enthalpies -2828.572793 Eh
Sum of electronic and thermal Free Energies -2828.641827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9633 -1.3836 0.9215 5.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0566 -150.8675 -136.5820 -6.3103 1.6333 -4.6293

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