GENERAL INFO

Title: 000176392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 11 N 1 O 5 S 2
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: -2784.76049967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4560 1.4205 2.4830 6.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8641 -193.2600 -195.2858 -16.3268 -0.7435 -9.9285

JOB |

Energies

Energy Value Units
SCF Done: -2784.76045417 Eh
Zero-point correction 0.205490 Eh
Thermal correction to Energy 0.238339 Eh
Thermal correction to Enthalpy 0.239283 Eh
Thermal correction to Gibbs Free Energy 0.137565 Eh
Sum of electronic and zero-point Energies -2784.554964 Eh
Sum of electronic and thermal Energies -2784.522115 Eh
Sum of electronic and thermal Enthalpies -2784.521171 Eh
Sum of electronic and thermal Free Energies -2784.622890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3920 1.8026 2.3690 6.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0158 -188.8554 -196.2944 -17.7969 -1.8627 -9.9978

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