GENERAL INFO

Title: 000217032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10F3N3O2S
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: -1474.08690894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4858 -3.1555 -4.3238 5.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0601 -131.2014 -136.5834 -0.3005 -3.6963 6.4898

JOB |

Energies

Energy Value Units
SCF Done: -1474.08684181 Eh
Zero-point correction 0.208509 Eh
Thermal correction to Energy 0.227278 Eh
Thermal correction to Enthalpy 0.228222 Eh
Thermal correction to Gibbs Free Energy 0.160394 Eh
Sum of electronic and zero-point Energies -1473.878333 Eh
Sum of electronic and thermal Energies -1473.859564 Eh
Sum of electronic and thermal Enthalpies -1473.858620 Eh
Sum of electronic and thermal Free Energies -1473.926448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8795 -2.8173 -4.4035 5.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6097 -132.0401 -136.3032 1.2870 -3.8070 5.6956

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