GENERAL INFO

Title: 000146554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 5 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: -3134.69910933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1696 1.1265 -0.4526 5.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0164 -126.4334 -131.5911 -2.6324 2.1281 4.6084

JOB |

Energies

Energy Value Units
SCF Done: -3134.69913254 Eh
Zero-point correction 0.118016 Eh
Thermal correction to Energy 0.136654 Eh
Thermal correction to Enthalpy 0.137598 Eh
Thermal correction to Gibbs Free Energy 0.065893 Eh
Sum of electronic and zero-point Energies -3134.581116 Eh
Sum of electronic and thermal Energies -3134.562479 Eh
Sum of electronic and thermal Enthalpies -3134.561534 Eh
Sum of electronic and thermal Free Energies -3134.633240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2028 0.1472 -1.0518 5.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5973 -124.4427 -133.5604 -0.0120 -4.7781 2.0712

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