GENERAL INFO

Title: 000182824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 3 N 1 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: -1135.08925235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3986 -1.1315 0.2677 5.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0799 -88.5805 -88.7975 -2.3634 -0.8617 0.3608

JOB |

Energies

Energy Value Units
SCF Done: -1135.08925494 Eh
Zero-point correction 0.126806 Eh
Thermal correction to Energy 0.139385 Eh
Thermal correction to Enthalpy 0.140329 Eh
Thermal correction to Gibbs Free Energy 0.085186 Eh
Sum of electronic and zero-point Energies -1134.962449 Eh
Sum of electronic and thermal Energies -1134.949870 Eh
Sum of electronic and thermal Enthalpies -1134.948926 Eh
Sum of electronic and thermal Free Energies -1135.004069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3566 -1.3373 0.1274 5.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0977 -88.4716 -88.9527 -1.3572 0.5949 0.2530

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