GENERAL INFO

Title: 000298100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2N2O2S
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: -1885.54860561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9382 -0.3845 -1.9241 4.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5409 -116.3724 -99.0050 4.8723 -4.0084 4.2326

JOB |

Energies

Energy Value Units
SCF Done: -1885.54855351 Eh
Zero-point correction 0.130036 Eh
Thermal correction to Energy 0.144801 Eh
Thermal correction to Enthalpy 0.145745 Eh
Thermal correction to Gibbs Free Energy 0.086383 Eh
Sum of electronic and zero-point Energies -1885.418518 Eh
Sum of electronic and thermal Energies -1885.403752 Eh
Sum of electronic and thermal Enthalpies -1885.402808 Eh
Sum of electronic and thermal Free Energies -1885.462171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8615 0.0233 2.1101 4.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8406 -116.5068 -99.8587 -1.9342 3.0227 6.0514

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