GENERAL INFO

Title: 000142176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 6 N 1 O 4 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: -2056.80507253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8023 0.8587 -0.0031 4.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0299 -132.4119 -139.8218 1.2024 1.9948 -11.1193

JOB |

Energies

Energy Value Units
SCF Done: -2056.80504778 Eh
Zero-point correction 0.130905 Eh
Thermal correction to Energy 0.151496 Eh
Thermal correction to Enthalpy 0.152440 Eh
Thermal correction to Gibbs Free Energy 0.079579 Eh
Sum of electronic and zero-point Energies -2056.674143 Eh
Sum of electronic and thermal Energies -2056.653552 Eh
Sum of electronic and thermal Enthalpies -2056.652608 Eh
Sum of electronic and thermal Free Energies -2056.725469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0144 4.8786 -0.0006 4.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3089 -123.5519 -138.1458 0.0024 11.6993 0.0196

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