GENERAL INFO

Title: 000245835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7Cl3O3S
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: -2464.01967739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0446 0.8698 -1.6777 2.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7858 -133.3400 -145.8525 1.3253 1.3827 7.8301

JOB |

Energies

Energy Value Units
SCF Done: -2464.01970791 Eh
Zero-point correction 0.158375 Eh
Thermal correction to Energy 0.177070 Eh
Thermal correction to Enthalpy 0.178014 Eh
Thermal correction to Gibbs Free Energy 0.107568 Eh
Sum of electronic and zero-point Energies -2463.861333 Eh
Sum of electronic and thermal Energies -2463.842638 Eh
Sum of electronic and thermal Enthalpies -2463.841693 Eh
Sum of electronic and thermal Free Energies -2463.912140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1094 -1.1192 -1.4760 2.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8664 -136.5664 -142.7322 0.4946 -2.2014 -9.5955

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