GENERAL INFO

Title: 000075613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 2 O 4 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: -1887.14631363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7908 -4.6792 -0.0482 7.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3097 -104.9886 -105.8139 0.1384 0.2118 -0.2038

JOB |

Energies

Energy Value Units
SCF Done: -1887.14626589 Eh
Zero-point correction 0.100242 Eh
Thermal correction to Energy 0.114356 Eh
Thermal correction to Enthalpy 0.115300 Eh
Thermal correction to Gibbs Free Energy 0.057318 Eh
Sum of electronic and zero-point Energies -1887.046024 Eh
Sum of electronic and thermal Energies -1887.031910 Eh
Sum of electronic and thermal Enthalpies -1887.030965 Eh
Sum of electronic and thermal Free Energies -1887.088947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7571 4.6917 0.5232 7.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8217 -105.0391 -105.8473 -2.4860 -0.1988 -0.1860

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