GENERAL INFO

Title: 000191431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -1850.65027825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3438 -0.0457 4.4072 4.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3158 -116.3030 -115.6556 -0.2221 14.8868 -0.0304

JOB |

Energies

Energy Value Units
SCF Done: -1850.65027684 Eh
Zero-point correction 0.164386 Eh
Thermal correction to Energy 0.177921 Eh
Thermal correction to Enthalpy 0.178866 Eh
Thermal correction to Gibbs Free Energy 0.122511 Eh
Sum of electronic and zero-point Energies -1850.485891 Eh
Sum of electronic and thermal Energies -1850.472355 Eh
Sum of electronic and thermal Enthalpies -1850.471411 Eh
Sum of electronic and thermal Free Energies -1850.527766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3579 0.0137 -4.3999 4.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6260 -116.3037 -114.9388 0.0442 -14.9935 -0.0034

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