GENERAL INFO

Title: 000188188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 1 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: -1257.71943883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6340 2.2130 0.6061 4.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0089 -63.9980 -81.0060 -4.7438 -1.4012 -0.1092

JOB |

Energies

Energy Value Units
SCF Done: -1257.71944836 Eh
Zero-point correction 0.115359 Eh
Thermal correction to Energy 0.125654 Eh
Thermal correction to Enthalpy 0.126599 Eh
Thermal correction to Gibbs Free Energy 0.078214 Eh
Sum of electronic and zero-point Energies -1257.604090 Eh
Sum of electronic and thermal Energies -1257.593794 Eh
Sum of electronic and thermal Enthalpies -1257.592850 Eh
Sum of electronic and thermal Free Energies -1257.641234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6107 2.2326 0.6704 4.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5797 -63.7292 -81.0494 -4.9888 -1.8289 0.0670

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