GENERAL INFO

Title: 000133907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 4 N 1 O 3 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: -1384.41819061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2762 -4.6499 -0.9388 6.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4352 -109.1184 -108.9173 16.0163 0.4119 -0.2212

JOB |

Energies

Energy Value Units
SCF Done: -1384.41816849 Eh
Zero-point correction 0.126928 Eh
Thermal correction to Energy 0.143081 Eh
Thermal correction to Enthalpy 0.144025 Eh
Thermal correction to Gibbs Free Energy 0.080804 Eh
Sum of electronic and zero-point Energies -1384.291241 Eh
Sum of electronic and thermal Energies -1384.275088 Eh
Sum of electronic and thermal Enthalpies -1384.274144 Eh
Sum of electronic and thermal Free Energies -1384.337364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8109 5.0263 -1.0022 6.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6529 -104.1005 -108.8644 16.6112 -0.3636 -0.4786

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