GENERAL INFO

Title: 000112243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 N 2 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1882.33193281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8446 -2.0368 -1.5530 8.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7044 -87.8586 -97.9857 0.7689 -10.7274 0.6722

JOB |

Energies

Energy Value Units
SCF Done: -1882.33201383 Eh
Zero-point correction 0.086519 Eh
Thermal correction to Energy 0.100886 Eh
Thermal correction to Enthalpy 0.101830 Eh
Thermal correction to Gibbs Free Energy 0.044156 Eh
Sum of electronic and zero-point Energies -1882.245495 Eh
Sum of electronic and thermal Energies -1882.231128 Eh
Sum of electronic and thermal Enthalpies -1882.230184 Eh
Sum of electronic and thermal Free Energies -1882.287858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0757 3.7519 1.5700 9.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7307 -86.3178 -98.6546 -6.1891 9.5339 -1.1852

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