GENERAL INFO

Title: 000026980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 3 N 4 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: -2189.91167735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0220 1.7925 -0.0255 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6583 -80.9852 -104.2860 -2.2466 0.1413 -0.7376

JOB |

Energies

Energy Value Units
SCF Done: -2189.91162211 Eh
Zero-point correction 0.106567 Eh
Thermal correction to Energy 0.119686 Eh
Thermal correction to Enthalpy 0.120630 Eh
Thermal correction to Gibbs Free Energy 0.065801 Eh
Sum of electronic and zero-point Energies -2189.805055 Eh
Sum of electronic and thermal Energies -2189.791937 Eh
Sum of electronic and thermal Enthalpies -2189.790992 Eh
Sum of electronic and thermal Free Energies -2189.845821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9319 1.8894 -0.0004 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1659 -80.2793 -104.3140 2.6647 -0.0155 -0.0099

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