GENERAL INFO

Title: 000219995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClOS
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: -1279.77514918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4665 2.3249 0.2426 2.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9187 -72.3824 -87.8669 0.8897 -0.8566 0.5931

JOB |

Energies

Energy Value Units
SCF Done: -1279.77514411 Eh
Zero-point correction 0.132675 Eh
Thermal correction to Energy 0.143914 Eh
Thermal correction to Enthalpy 0.144858 Eh
Thermal correction to Gibbs Free Energy 0.095203 Eh
Sum of electronic and zero-point Energies -1279.642469 Eh
Sum of electronic and thermal Energies -1279.631230 Eh
Sum of electronic and thermal Enthalpies -1279.630286 Eh
Sum of electronic and thermal Free Energies -1279.679941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4361 2.3297 -0.2523 2.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7158 -71.5576 -87.8425 -0.5319 -0.8468 -0.6773

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