GENERAL INFO

Title: 000021688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 Cl 6 N 3 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: -3743.42875060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6896 0.5251 -0.0006 4.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5533 -178.8545 -159.6721 -1.4670 0.0127 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -3743.42872463 Eh
Zero-point correction 0.139169 Eh
Thermal correction to Energy 0.160337 Eh
Thermal correction to Enthalpy 0.161281 Eh
Thermal correction to Gibbs Free Energy 0.082745 Eh
Sum of electronic and zero-point Energies -3743.289556 Eh
Sum of electronic and thermal Energies -3743.268388 Eh
Sum of electronic and thermal Enthalpies -3743.267444 Eh
Sum of electronic and thermal Free Energies -3743.345980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6409 -0.8555 -0.0010 4.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6844 -178.5188 -159.6720 1.5351 -0.0102 0.0004

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