GENERAL INFO

Title: 000017432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 3 N 2 O 1 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: -2155.63726919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8386 -1.1517 -0.1712 4.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2244 -98.8531 -97.0349 4.7774 0.4461 -0.2953

JOB |

Energies

Energy Value Units
SCF Done: -2155.63717376 Eh
Zero-point correction 0.099492 Eh
Thermal correction to Energy 0.112761 Eh
Thermal correction to Enthalpy 0.113705 Eh
Thermal correction to Gibbs Free Energy 0.057073 Eh
Sum of electronic and zero-point Energies -2155.537682 Eh
Sum of electronic and thermal Energies -2155.524413 Eh
Sum of electronic and thermal Enthalpies -2155.523469 Eh
Sum of electronic and thermal Free Energies -2155.580101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7291 -1.5495 0.0015 4.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3594 -98.1755 -96.9881 5.9700 0.0118 0.0027

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