GENERAL INFO

Title: 000165873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 F 3 N 3 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: -1129.08637392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7639 6.3744 0.0002 7.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8729 -84.3833 -80.9197 15.4208 -0.0170 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1129.08637170 Eh
Zero-point correction 0.096456 Eh
Thermal correction to Energy 0.107794 Eh
Thermal correction to Enthalpy 0.108738 Eh
Thermal correction to Gibbs Free Energy 0.057046 Eh
Sum of electronic and zero-point Energies -1128.989916 Eh
Sum of electronic and thermal Energies -1128.978578 Eh
Sum of electronic and thermal Enthalpies -1128.977633 Eh
Sum of electronic and thermal Free Energies -1129.029325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8784 -6.2873 0.0043 7.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2187 -86.9533 -80.9196 -15.2016 0.0254 -0.0016

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