GENERAL INFO

Title: 000019120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -2289.69067853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3288 -4.0279 -0.5531 4.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5501 -121.0895 -113.0756 0.0290 2.8829 2.3616

JOB |

Energies

Energy Value Units
SCF Done: -2289.69070434 Eh
Zero-point correction 0.106077 Eh
Thermal correction to Energy 0.120108 Eh
Thermal correction to Enthalpy 0.121052 Eh
Thermal correction to Gibbs Free Energy 0.062897 Eh
Sum of electronic and zero-point Energies -2289.584627 Eh
Sum of electronic and thermal Energies -2289.570597 Eh
Sum of electronic and thermal Enthalpies -2289.569653 Eh
Sum of electronic and thermal Free Energies -2289.627807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9196 -4.2362 -0.5646 4.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7484 -121.8245 -112.9119 -4.8321 2.6580 2.1113

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