GENERAL INFO

Title: 000089892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 1 O 6 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: -2091.42676370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0364 -3.0197 -0.3091 4.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7197 -121.7576 -120.8918 15.6206 2.8044 1.1565

JOB |

Energies

Energy Value Units
SCF Done: -2091.42668714 Eh
Zero-point correction 0.100867 Eh
Thermal correction to Energy 0.117771 Eh
Thermal correction to Enthalpy 0.118715 Eh
Thermal correction to Gibbs Free Energy 0.054043 Eh
Sum of electronic and zero-point Energies -2091.325820 Eh
Sum of electronic and thermal Energies -2091.308916 Eh
Sum of electronic and thermal Enthalpies -2091.307972 Eh
Sum of electronic and thermal Free Energies -2091.372644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8226 -3.2329 -0.1258 4.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5280 -119.2224 -121.3454 16.1475 4.4080 0.6301

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