GENERAL INFO

Title: 000182839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 F 3 N 2 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: -1152.30738528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6108 0.7808 0.0061 5.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4496 -90.1133 -88.8123 9.3891 -0.0604 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1152.30736938 Eh
Zero-point correction 0.136557 Eh
Thermal correction to Energy 0.149513 Eh
Thermal correction to Enthalpy 0.150457 Eh
Thermal correction to Gibbs Free Energy 0.093900 Eh
Sum of electronic and zero-point Energies -1152.170813 Eh
Sum of electronic and thermal Energies -1152.157857 Eh
Sum of electronic and thermal Enthalpies -1152.156912 Eh
Sum of electronic and thermal Free Energies -1152.213469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6368 -0.5593 -0.0079 5.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9850 -90.9463 -88.8123 -8.3254 0.0479 0.0071

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