GENERAL INFO

Title: 000185752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 F 9 N 1 O 2 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: -1845.49630107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7471 -2.6664 -1.0786 2.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4613 -147.6478 -132.5561 -8.2722 4.3083 2.3463

JOB |

Energies

Energy Value Units
SCF Done: -1845.49627456 Eh
Zero-point correction 0.129490 Eh
Thermal correction to Energy 0.151721 Eh
Thermal correction to Enthalpy 0.152665 Eh
Thermal correction to Gibbs Free Energy 0.072051 Eh
Sum of electronic and zero-point Energies -1845.366784 Eh
Sum of electronic and thermal Energies -1845.344554 Eh
Sum of electronic and thermal Enthalpies -1845.343610 Eh
Sum of electronic and thermal Free Energies -1845.424224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2430 -2.8346 -0.8587 2.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0657 -143.9238 -132.5635 -7.4085 5.0599 2.2091

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