GENERAL INFO

Title: 000219374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNOS
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: -1295.83835957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0642 1.1099 0.9295 1.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6235 -74.7850 -85.3358 6.6934 -2.6362 -1.4814

JOB |

Energies

Energy Value Units
SCF Done: -1295.83836529 Eh
Zero-point correction 0.123793 Eh
Thermal correction to Energy 0.133993 Eh
Thermal correction to Enthalpy 0.134937 Eh
Thermal correction to Gibbs Free Energy 0.087244 Eh
Sum of electronic and zero-point Energies -1295.714572 Eh
Sum of electronic and thermal Energies -1295.704372 Eh
Sum of electronic and thermal Enthalpies -1295.703428 Eh
Sum of electronic and thermal Free Energies -1295.751121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0699 1.1443 0.8797 1.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1899 -74.4411 -85.1575 6.5291 -3.0108 -1.7247

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