GENERAL INFO

Title: 000194704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -2383.00129096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5230 -2.3320 -0.2707 4.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6489 -130.6203 -125.1877 -2.7519 -4.0866 1.2632

JOB |

Energies

Energy Value Units
SCF Done: -2383.00125748 Eh
Zero-point correction 0.127061 Eh
Thermal correction to Energy 0.143201 Eh
Thermal correction to Enthalpy 0.144145 Eh
Thermal correction to Gibbs Free Energy 0.080044 Eh
Sum of electronic and zero-point Energies -2382.874197 Eh
Sum of electronic and thermal Energies -2382.858056 Eh
Sum of electronic and thermal Enthalpies -2382.857112 Eh
Sum of electronic and thermal Free Energies -2382.921213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3325 -2.5896 -0.3276 4.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2007 -131.6593 -124.9529 1.1265 -3.9503 0.8161

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