GENERAL INFO

Title: 000067656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1227.49558393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9081 7.4322 -0.6428 7.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2269 -80.5045 -94.1028 -14.6747 0.8576 -1.0623

JOB |

Energies

Energy Value Units
SCF Done: -1227.49557841 Eh
Zero-point correction 0.142024 Eh
Thermal correction to Energy 0.157568 Eh
Thermal correction to Enthalpy 0.158512 Eh
Thermal correction to Gibbs Free Energy 0.097525 Eh
Sum of electronic and zero-point Energies -1227.353554 Eh
Sum of electronic and thermal Energies -1227.338010 Eh
Sum of electronic and thermal Enthalpies -1227.337066 Eh
Sum of electronic and thermal Free Energies -1227.398053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1588 7.3911 0.0164 7.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4108 -81.0716 -94.1918 -15.2846 -0.0209 0.0894

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