GENERAL INFO

Title: 000189146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 F 3 N 2 O 7 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: -1600.45155863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5204 2.2836 -0.6334 4.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0149 -132.8910 -126.8811 9.1372 3.1557 2.0056

JOB |

Energies

Energy Value Units
SCF Done: -1600.45156022 Eh
Zero-point correction 0.112904 Eh
Thermal correction to Energy 0.132077 Eh
Thermal correction to Enthalpy 0.133021 Eh
Thermal correction to Gibbs Free Energy 0.063168 Eh
Sum of electronic and zero-point Energies -1600.338656 Eh
Sum of electronic and thermal Energies -1600.319483 Eh
Sum of electronic and thermal Enthalpies -1600.318539 Eh
Sum of electronic and thermal Free Energies -1600.388392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5382 2.2278 -0.7259 4.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4897 -132.5131 -126.4129 8.3759 3.1627 2.1855

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