GENERAL INFO

Title: 000180812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 4 N 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: -1199.57628631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0156 1.6324 -0.1526 6.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3960 -85.2359 -99.6598 6.3610 -9.6860 -1.8641

JOB |

Energies

Energy Value Units
SCF Done: -1199.57627551 Eh
Zero-point correction 0.165854 Eh
Thermal correction to Energy 0.181475 Eh
Thermal correction to Enthalpy 0.182419 Eh
Thermal correction to Gibbs Free Energy 0.120774 Eh
Sum of electronic and zero-point Energies -1199.410422 Eh
Sum of electronic and thermal Energies -1199.394801 Eh
Sum of electronic and thermal Enthalpies -1199.393856 Eh
Sum of electronic and thermal Free Energies -1199.455501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9910 -1.7191 0.1712 6.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1529 -85.0926 -100.3916 -6.5291 8.7343 -0.0924

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