GENERAL INFO

Title: 000239586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl2N2O2S
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: -1923.49964121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9284 0.9604 -2.5713 4.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5236 -121.3292 -116.7882 -5.5218 14.9198 2.1659

JOB |

Energies

Energy Value Units
SCF Done: -1923.49956937 Eh
Zero-point correction 0.135678 Eh
Thermal correction to Energy 0.150939 Eh
Thermal correction to Enthalpy 0.151884 Eh
Thermal correction to Gibbs Free Energy 0.092514 Eh
Sum of electronic and zero-point Energies -1923.363891 Eh
Sum of electronic and thermal Energies -1923.348630 Eh
Sum of electronic and thermal Enthalpies -1923.347686 Eh
Sum of electronic and thermal Free Energies -1923.407055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5947 1.5863 2.6190 4.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4954 -122.4406 -118.0408 1.9296 12.5408 -3.5979

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