GENERAL INFO

Title: 000299306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl3N2O2S
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: -2344.91993299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1276 1.6088 3.2532 4.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2149 -122.0216 -118.2461 -3.1555 1.5328 8.6403

JOB |

Energies

Energy Value Units
SCF Done: -2344.91999989 Eh
Zero-point correction 0.120546 Eh
Thermal correction to Energy 0.136634 Eh
Thermal correction to Enthalpy 0.137578 Eh
Thermal correction to Gibbs Free Energy 0.074789 Eh
Sum of electronic and zero-point Energies -2344.799454 Eh
Sum of electronic and thermal Energies -2344.783366 Eh
Sum of electronic and thermal Enthalpies -2344.782422 Eh
Sum of electronic and thermal Free Energies -2344.845211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8247 0.9856 3.6602 4.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0895 -125.0130 -114.4753 -2.1844 1.2775 7.9215

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