GENERAL INFO

Title: 000182827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 3 N 1 O 3 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: -1323.45286708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7486 3.4231 -0.1759 6.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0158 -102.3303 -103.9295 2.0024 0.1962 0.6896

JOB |

Energies

Energy Value Units
SCF Done: -1323.45287472 Eh
Zero-point correction 0.140264 Eh
Thermal correction to Energy 0.156571 Eh
Thermal correction to Enthalpy 0.157515 Eh
Thermal correction to Gibbs Free Energy 0.092889 Eh
Sum of electronic and zero-point Energies -1323.312611 Eh
Sum of electronic and thermal Energies -1323.296304 Eh
Sum of electronic and thermal Enthalpies -1323.295360 Eh
Sum of electronic and thermal Free Energies -1323.359986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5944 3.6730 0.0491 6.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3568 -101.9129 -103.9186 -0.8240 0.1021 -0.7014

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