GENERAL INFO

Title: 000234811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2N2S
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: -1736.52362943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1938 2.2244 0.8004 4.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0530 -94.2188 -96.7095 11.0893 8.2999 0.6453

JOB |

Energies

Energy Value Units
SCF Done: -1736.52365496 Eh
Zero-point correction 0.145728 Eh
Thermal correction to Energy 0.159398 Eh
Thermal correction to Enthalpy 0.160342 Eh
Thermal correction to Gibbs Free Energy 0.102776 Eh
Sum of electronic and zero-point Energies -1736.377927 Eh
Sum of electronic and thermal Energies -1736.364257 Eh
Sum of electronic and thermal Enthalpies -1736.363313 Eh
Sum of electronic and thermal Free Energies -1736.420879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0181 -2.5225 -0.8185 4.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8974 -91.4376 -96.9645 -12.7584 -8.0166 1.1766

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