GENERAL INFO

Title: 000232740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4FIO2S
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: -890.003145775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7002 -0.0002 -0.4721 5.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3395 -79.9822 -91.4749 0.0003 0.6341 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -890.003140648 Eh
Zero-point correction 0.086984 Eh
Thermal correction to Energy 0.098087 Eh
Thermal correction to Enthalpy 0.099032 Eh
Thermal correction to Gibbs Free Energy 0.046955 Eh
Sum of electronic and zero-point Energies -889.916157 Eh
Sum of electronic and thermal Energies -889.905053 Eh
Sum of electronic and thermal Enthalpies -889.904109 Eh
Sum of electronic and thermal Free Energies -889.956186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6902 0.0002 -0.5803 5.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1021 -79.9822 -91.4712 0.0004 -1.3166 -0.0002

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