GENERAL INFO

Title: 000289660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6ClNOS
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: -1448.01201097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0862 -0.9393 0.0000 4.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4864 -95.9479 -108.6046 -13.1908 0.0033 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1448.01198798 Eh
Zero-point correction 0.144722 Eh
Thermal correction to Energy 0.157336 Eh
Thermal correction to Enthalpy 0.158280 Eh
Thermal correction to Gibbs Free Energy 0.104746 Eh
Sum of electronic and zero-point Energies -1447.867266 Eh
Sum of electronic and thermal Energies -1447.854652 Eh
Sum of electronic and thermal Enthalpies -1447.853708 Eh
Sum of electronic and thermal Free Energies -1447.907242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0149 1.2085 0.0000 4.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9729 -94.5127 -108.6037 10.0891 -0.0026 -0.0028

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