GENERAL INFO

Title: 000182832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 3 N 2 O 1 S 1
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: -1151.11121847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2923 0.9231 2.8425 6.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0439 -86.9530 -94.3430 -1.8239 -3.8941 -0.5153

JOB |

Energies

Energy Value Units
SCF Done: -1151.11120558 Eh
Zero-point correction 0.114804 Eh
Thermal correction to Energy 0.128162 Eh
Thermal correction to Enthalpy 0.129106 Eh
Thermal correction to Gibbs Free Energy 0.070694 Eh
Sum of electronic and zero-point Energies -1150.996402 Eh
Sum of electronic and thermal Energies -1150.983044 Eh
Sum of electronic and thermal Enthalpies -1150.982100 Eh
Sum of electronic and thermal Free Energies -1151.040511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9376 3.5447 0.0626 6.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7797 -92.1686 -87.1082 7.3125 -0.3504 -0.1351

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