GENERAL INFO

Title: 000186154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 2 N 1 O 6 S 3
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: -2928.72304946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6384 -5.1079 -0.2719 5.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0000 -178.7921 -165.9456 5.7242 -25.3045 10.5354

JOB |

Energies

Energy Value Units
SCF Done: -2928.72297117 Eh
Zero-point correction 0.167318 Eh
Thermal correction to Energy 0.192387 Eh
Thermal correction to Enthalpy 0.193331 Eh
Thermal correction to Gibbs Free Energy 0.110137 Eh
Sum of electronic and zero-point Energies -2928.555653 Eh
Sum of electronic and thermal Energies -2928.530584 Eh
Sum of electronic and thermal Enthalpies -2928.529640 Eh
Sum of electronic and thermal Free Energies -2928.612834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9736 4.2085 0.1246 5.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0102 -175.9267 -159.1224 -4.6822 18.7626 -22.8797

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