GENERAL INFO

Title: 000230046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Cl3N2S
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: -2118.53855497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7058 1.1926 -3.1514 4.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7177 -98.0513 -102.8235 -2.4896 0.2850 -2.2875

JOB |

Energies

Energy Value Units
SCF Done: -2118.53855221 Eh
Zero-point correction 0.101662 Eh
Thermal correction to Energy 0.114338 Eh
Thermal correction to Enthalpy 0.115282 Eh
Thermal correction to Gibbs Free Energy 0.059248 Eh
Sum of electronic and zero-point Energies -2118.436890 Eh
Sum of electronic and thermal Energies -2118.424215 Eh
Sum of electronic and thermal Enthalpies -2118.423270 Eh
Sum of electronic and thermal Free Energies -2118.479304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8887 -2.2510 3.1685 4.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2166 -100.4727 -102.3096 6.4301 -1.4920 0.2038

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