GENERAL INFO

Title: 000253218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl2O4S
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: -1849.06593999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0931 -0.8793 -0.0486 1.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8883 -101.6431 -93.3381 -6.7910 2.5683 4.8453

JOB |

Energies

Energy Value Units
SCF Done: -1849.06595310 Eh
Zero-point correction 0.092291 Eh
Thermal correction to Energy 0.106350 Eh
Thermal correction to Enthalpy 0.107295 Eh
Thermal correction to Gibbs Free Energy 0.049098 Eh
Sum of electronic and zero-point Energies -1848.973662 Eh
Sum of electronic and thermal Energies -1848.959603 Eh
Sum of electronic and thermal Enthalpies -1848.958659 Eh
Sum of electronic and thermal Free Energies -1849.016855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1125 -0.8556 0.0261 1.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9833 -102.0730 -93.0942 6.6208 2.4256 -4.6233

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