GENERAL INFO

Title: 000067683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 1 N 1 O 4 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: -1083.47540024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8534 5.2532 0.4332 5.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5334 -77.8477 -84.7353 -2.9898 0.4403 -0.1234

JOB |

Energies

Energy Value Units
SCF Done: -1083.47539691 Eh
Zero-point correction 0.098549 Eh
Thermal correction to Energy 0.110678 Eh
Thermal correction to Enthalpy 0.111622 Eh
Thermal correction to Gibbs Free Energy 0.058223 Eh
Sum of electronic and zero-point Energies -1083.376847 Eh
Sum of electronic and thermal Energies -1083.364719 Eh
Sum of electronic and thermal Enthalpies -1083.363775 Eh
Sum of electronic and thermal Free Energies -1083.417174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9792 5.1992 -0.5187 5.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2367 -77.2336 -84.7352 5.3512 0.3893 -0.0888

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