GENERAL INFO

Title: 000158296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 F 3 N 2 O 2 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: -1151.33154612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6990 5.5078 0.2952 6.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8343 -81.1173 -82.7034 0.1586 -1.8309 1.0598

JOB |

Energies

Energy Value Units
SCF Done: -1151.33148570 Eh
Zero-point correction 0.128601 Eh
Thermal correction to Energy 0.143775 Eh
Thermal correction to Enthalpy 0.144720 Eh
Thermal correction to Gibbs Free Energy 0.083293 Eh
Sum of electronic and zero-point Energies -1151.202885 Eh
Sum of electronic and thermal Energies -1151.187710 Eh
Sum of electronic and thermal Enthalpies -1151.186766 Eh
Sum of electronic and thermal Free Energies -1151.248193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5536 5.9406 -0.0176 6.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6772 -83.6498 -83.0353 3.2742 0.1281 -0.0638

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