GENERAL INFO

Title: 000019130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 3 O 5 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: -2462.04967467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9812 -3.4531 -1.7274 5.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0819 -114.7163 -134.5749 9.8341 6.0222 -1.0144

JOB |

Energies

Energy Value Units
SCF Done: -2462.04967408 Eh
Zero-point correction 0.143235 Eh
Thermal correction to Energy 0.161554 Eh
Thermal correction to Enthalpy 0.162498 Eh
Thermal correction to Gibbs Free Energy 0.094585 Eh
Sum of electronic and zero-point Energies -2461.906439 Eh
Sum of electronic and thermal Energies -2461.888120 Eh
Sum of electronic and thermal Enthalpies -2461.887176 Eh
Sum of electronic and thermal Free Energies -2461.955090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9324 3.0315 2.4699 5.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8577 -115.0261 -132.9570 -9.0970 -7.7524 4.4842

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