GENERAL INFO

Title: 000255120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F3O2S
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: -1194.20556344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8257 -2.6947 0.3388 5.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9126 -93.5838 -100.2186 -2.1037 -7.5916 5.8915

JOB |

Energies

Energy Value Units
SCF Done: -1194.20554433 Eh
Zero-point correction 0.141777 Eh
Thermal correction to Energy 0.156905 Eh
Thermal correction to Enthalpy 0.157849 Eh
Thermal correction to Gibbs Free Energy 0.096215 Eh
Sum of electronic and zero-point Energies -1194.063767 Eh
Sum of electronic and thermal Energies -1194.048639 Eh
Sum of electronic and thermal Enthalpies -1194.047695 Eh
Sum of electronic and thermal Free Energies -1194.109329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7197 -2.2805 -1.7860 5.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8491 -102.3532 -89.8620 6.6163 -7.2963 0.6731

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