GENERAL INFO

Title: 000032921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 F 3 N 4 O 1 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: -1223.64660892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3299 -1.1937 -0.0293 2.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4226 -86.3131 -93.9603 8.6460 0.0922 0.3867

JOB |

Energies

Energy Value Units
SCF Done: -1223.64661698 Eh
Zero-point correction 0.142151 Eh
Thermal correction to Energy 0.155718 Eh
Thermal correction to Enthalpy 0.156662 Eh
Thermal correction to Gibbs Free Energy 0.101149 Eh
Sum of electronic and zero-point Energies -1223.504466 Eh
Sum of electronic and thermal Energies -1223.490899 Eh
Sum of electronic and thermal Enthalpies -1223.489955 Eh
Sum of electronic and thermal Free Energies -1223.545468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2823 1.2824 -0.0050 2.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9942 -87.2800 -93.9750 9.7046 0.1039 0.0367

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