GENERAL INFO

Title: 000116115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 3 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: -2252.65994404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2440 -2.0193 4.5838 5.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8412 -110.4686 -109.1129 1.2890 -13.0441 -0.3995

JOB |

Energies

Energy Value Units
SCF Done: -2252.65991222 Eh
Zero-point correction 0.119533 Eh
Thermal correction to Energy 0.135081 Eh
Thermal correction to Enthalpy 0.136025 Eh
Thermal correction to Gibbs Free Energy 0.075140 Eh
Sum of electronic and zero-point Energies -2252.540379 Eh
Sum of electronic and thermal Energies -2252.524832 Eh
Sum of electronic and thermal Enthalpies -2252.523887 Eh
Sum of electronic and thermal Free Energies -2252.584772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8290 2.6549 4.4423 5.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8838 -110.9774 -110.7304 4.1047 14.5136 -0.6619

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