GENERAL INFO

Title: 000225099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5Cl3N2O2S
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: -2383.06290656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5875 2.6365 -0.0334 3.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1136 -118.8381 -125.9953 -16.9706 0.0399 0.0885

JOB |

Energies

Energy Value Units
SCF Done: -2383.06289433 Eh
Zero-point correction 0.128975 Eh
Thermal correction to Energy 0.145393 Eh
Thermal correction to Enthalpy 0.146337 Eh
Thermal correction to Gibbs Free Energy 0.081586 Eh
Sum of electronic and zero-point Energies -2382.933919 Eh
Sum of electronic and thermal Energies -2382.917502 Eh
Sum of electronic and thermal Enthalpies -2382.916558 Eh
Sum of electronic and thermal Free Energies -2382.981309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7140 -2.5063 0.0026 3.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6951 -116.4992 -125.9950 -15.0561 -0.0123 -0.0017

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