GENERAL INFO

Title: 000287315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl2N2OS
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: -1809.27719554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1331 -3.0823 -0.0882 3.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8540 -95.5945 -103.0920 -6.9804 -0.4177 0.0571

JOB |

Energies

Energy Value Units
SCF Done: -1809.27719424 Eh
Zero-point correction 0.107007 Eh
Thermal correction to Energy 0.119313 Eh
Thermal correction to Enthalpy 0.120258 Eh
Thermal correction to Gibbs Free Energy 0.066300 Eh
Sum of electronic and zero-point Energies -1809.170188 Eh
Sum of electronic and thermal Energies -1809.157881 Eh
Sum of electronic and thermal Enthalpies -1809.156937 Eh
Sum of electronic and thermal Free Energies -1809.210894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0823 -3.0852 0.0000 3.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6897 -94.4051 -103.0860 8.6146 -0.0002 -0.0074

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