GENERAL INFO

Title: 000170664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 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: -1272.48977803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4080 1.4742 -0.0061 2.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3140 -71.0896 -78.5122 -15.9180 0.0150 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1272.48978650 Eh
Zero-point correction 0.078738 Eh
Thermal correction to Energy 0.089321 Eh
Thermal correction to Enthalpy 0.090265 Eh
Thermal correction to Gibbs Free Energy 0.041290 Eh
Sum of electronic and zero-point Energies -1272.411049 Eh
Sum of electronic and thermal Energies -1272.400465 Eh
Sum of electronic and thermal Enthalpies -1272.399521 Eh
Sum of electronic and thermal Free Energies -1272.448496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4762 -1.4058 0.0064 2.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3326 -70.1106 -78.5124 16.4063 -0.0198 -0.0079

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