GENERAL INFO

Title: 000284573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClFNO2S
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: -1393.85053156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6727 0.6247 -0.3119 10.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3890 -80.6124 -90.4903 -1.9866 -0.9495 -0.8616

JOB |

Energies

Energy Value Units
SCF Done: -1393.85052524 Eh
Zero-point correction 0.104771 Eh
Thermal correction to Energy 0.116837 Eh
Thermal correction to Enthalpy 0.117781 Eh
Thermal correction to Gibbs Free Energy 0.066074 Eh
Sum of electronic and zero-point Energies -1393.745755 Eh
Sum of electronic and thermal Energies -1393.733688 Eh
Sum of electronic and thermal Enthalpies -1393.732744 Eh
Sum of electronic and thermal Free Energies -1393.784452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6641 -0.7277 -0.3788 10.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6003 -80.2576 -90.5422 -4.2672 0.7325 0.6729

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