GENERAL INFO

Title: 000078897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 3 N 2 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: -2230.84500911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4377 -0.9700 2.7511 5.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5831 -118.2536 -100.0398 6.3814 -2.9363 1.3317

JOB |

Energies

Energy Value Units
SCF Done: -2230.84494272 Eh
Zero-point correction 0.105772 Eh
Thermal correction to Energy 0.119678 Eh
Thermal correction to Enthalpy 0.120622 Eh
Thermal correction to Gibbs Free Energy 0.063047 Eh
Sum of electronic and zero-point Energies -2230.739170 Eh
Sum of electronic and thermal Energies -2230.725265 Eh
Sum of electronic and thermal Enthalpies -2230.724321 Eh
Sum of electronic and thermal Free Energies -2230.781896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4242 1.4490 2.5554 5.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0381 -116.5048 -100.6212 10.4809 3.3844 -0.6947

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