GENERAL INFO

Title: 000083193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1218.41154179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9185 1.7119 -0.3944 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4265 -62.5370 -72.4793 -5.7458 1.8886 -1.4254

JOB |

Energies

Energy Value Units
SCF Done: -1218.41155472 Eh
Zero-point correction 0.086011 Eh
Thermal correction to Energy 0.095348 Eh
Thermal correction to Enthalpy 0.096292 Eh
Thermal correction to Gibbs Free Energy 0.049690 Eh
Sum of electronic and zero-point Energies -1218.325544 Eh
Sum of electronic and thermal Energies -1218.316207 Eh
Sum of electronic and thermal Enthalpies -1218.315263 Eh
Sum of electronic and thermal Free Energies -1218.361865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8045 -1.9904 0.0448 4.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0906 -63.7081 -72.6416 -8.6359 0.1893 0.0935

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