GENERAL INFO

Title: 000244076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6F3NO2S
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: -1172.04024186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6083 -3.3194 -3.0287 4.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4883 -82.2645 -90.1699 4.2267 -13.1746 -5.4470

JOB |

Energies

Energy Value Units
SCF Done: -1172.04020883 Eh
Zero-point correction 0.124038 Eh
Thermal correction to Energy 0.138218 Eh
Thermal correction to Enthalpy 0.139162 Eh
Thermal correction to Gibbs Free Energy 0.080090 Eh
Sum of electronic and zero-point Energies -1171.916171 Eh
Sum of electronic and thermal Energies -1171.901991 Eh
Sum of electronic and thermal Enthalpies -1171.901047 Eh
Sum of electronic and thermal Free Energies -1171.960119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6218 3.1738 3.1784 4.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4149 -81.3728 -91.8033 -6.0858 12.7029 -4.0994

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