GENERAL INFO

Title: 000164093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -1348.92184811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3861 0.5014 2.3129 2.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9540 -100.3440 -100.7581 11.9692 -13.4613 -2.9591

JOB |

Energies

Energy Value Units
SCF Done: -1348.92178576 Eh
Zero-point correction 0.166028 Eh
Thermal correction to Energy 0.183951 Eh
Thermal correction to Enthalpy 0.184895 Eh
Thermal correction to Gibbs Free Energy 0.116858 Eh
Sum of electronic and zero-point Energies -1348.755758 Eh
Sum of electronic and thermal Energies -1348.737835 Eh
Sum of electronic and thermal Enthalpies -1348.736891 Eh
Sum of electronic and thermal Free Energies -1348.804928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4165 -1.0995 2.0756 2.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4122 -100.7098 -96.2910 5.2378 15.7463 5.7428

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