GENERAL INFO

Title: 000205575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClN2S
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: -1274.71974166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5173 2.2869 -0.2493 2.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3595 -75.3659 -86.3468 -5.5573 0.9042 -0.4082

JOB |

Energies

Energy Value Units
SCF Done: -1274.71970902 Eh
Zero-point correction 0.110782 Eh
Thermal correction to Energy 0.121007 Eh
Thermal correction to Enthalpy 0.121952 Eh
Thermal correction to Gibbs Free Energy 0.072761 Eh
Sum of electronic and zero-point Energies -1274.608927 Eh
Sum of electronic and thermal Energies -1274.598702 Eh
Sum of electronic and thermal Enthalpies -1274.597757 Eh
Sum of electronic and thermal Free Energies -1274.646948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4211 -2.3193 -0.0563 2.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9345 -76.1853 -86.3200 -6.7609 -0.1595 -0.1948

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