GENERAL INFO

Title: 000287317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl2N2O2S2
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: -2321.44048400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7035 3.3086 2.4047 4.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1738 -130.6519 -133.9867 11.0691 14.4701 1.8632

JOB |

Energies

Energy Value Units
SCF Done: -2321.44048741 Eh
Zero-point correction 0.134790 Eh
Thermal correction to Energy 0.152218 Eh
Thermal correction to Enthalpy 0.153162 Eh
Thermal correction to Gibbs Free Energy 0.086299 Eh
Sum of electronic and zero-point Energies -2321.305697 Eh
Sum of electronic and thermal Energies -2321.288270 Eh
Sum of electronic and thermal Enthalpies -2321.287326 Eh
Sum of electronic and thermal Free Energies -2321.354188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7551 -2.9033 -2.8497 4.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6074 -130.4461 -131.5729 -8.4577 -16.4142 3.0982

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