GENERAL INFO

Title: 000067670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 3 N 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: -1021.91629214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8957 -1.9784 0.1886 3.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0763 -63.8549 -79.7750 0.2820 4.3974 1.2927

JOB |

Energies

Energy Value Units
SCF Done: -1021.91630393 Eh
Zero-point correction 0.119012 Eh
Thermal correction to Energy 0.130490 Eh
Thermal correction to Enthalpy 0.131434 Eh
Thermal correction to Gibbs Free Energy 0.080398 Eh
Sum of electronic and zero-point Energies -1021.797292 Eh
Sum of electronic and thermal Energies -1021.785814 Eh
Sum of electronic and thermal Enthalpies -1021.784870 Eh
Sum of electronic and thermal Free Energies -1021.835906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9051 1.9550 0.2685 3.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3392 -64.0024 -80.0725 0.7993 -4.4511 -1.4857

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