GENERAL INFO

Title: 000182825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113733
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: -1135.08028374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4402 -0.3632 0.6197 0.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9318 -88.4395 -87.1924 -4.4519 7.3396 -0.8874

JOB |

Energies

Energy Value Units
SCF Done: -1135.08025505 Eh
Zero-point correction 0.126980 Eh
Thermal correction to Energy 0.139493 Eh
Thermal correction to Enthalpy 0.140437 Eh
Thermal correction to Gibbs Free Energy 0.085645 Eh
Sum of electronic and zero-point Energies -1134.953275 Eh
Sum of electronic and thermal Energies -1134.940762 Eh
Sum of electronic and thermal Enthalpies -1134.939818 Eh
Sum of electronic and thermal Free Energies -1134.994610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3748 -0.7549 0.0152 0.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1042 -88.2918 -88.8928 10.2540 -0.0514 -0.0839

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