GENERAL INFO

Title: 000190249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 2 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1656.78901580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4491 3.2650 -0.0015 3.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6286 -79.0435 -84.5661 -0.4437 0.0058 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1656.78903919 Eh
Zero-point correction 0.068082 Eh
Thermal correction to Energy 0.077380 Eh
Thermal correction to Enthalpy 0.078325 Eh
Thermal correction to Gibbs Free Energy 0.032384 Eh
Sum of electronic and zero-point Energies -1656.720957 Eh
Sum of electronic and thermal Energies -1656.711659 Eh
Sum of electronic and thermal Enthalpies -1656.710715 Eh
Sum of electronic and thermal Free Energies -1656.756655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7053 -3.5020 -0.0015 3.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2392 -79.1718 -84.5657 -3.6560 -0.0062 -0.0015

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