GENERAL INFO

Title: 000288040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClF3NO4S
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: -1819.67161881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4364 0.0237 -3.9017 4.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5925 -141.6408 -117.4691 -2.7473 12.6433 -7.6424

JOB |

Energies

Energy Value Units
SCF Done: -1819.67160146 Eh
Zero-point correction 0.126693 Eh
Thermal correction to Energy 0.144016 Eh
Thermal correction to Enthalpy 0.144960 Eh
Thermal correction to Gibbs Free Energy 0.080440 Eh
Sum of electronic and zero-point Energies -1819.544908 Eh
Sum of electronic and thermal Energies -1819.527585 Eh
Sum of electronic and thermal Enthalpies -1819.526641 Eh
Sum of electronic and thermal Free Energies -1819.591161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5103 0.1808 3.8695 4.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4792 -142.1490 -117.9209 0.4204 -12.3893 -5.8148

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