GENERAL INFO

Title: 000277280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11F3N2O3S2
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: -1817.03302730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0791 3.8326 2.8513 13.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3529 -130.4105 -138.4785 -17.2713 -6.6337 2.4920

JOB |

Energies

Energy Value Units
SCF Done: -1817.03299665 Eh
Zero-point correction 0.207131 Eh
Thermal correction to Energy 0.228351 Eh
Thermal correction to Enthalpy 0.229295 Eh
Thermal correction to Gibbs Free Energy 0.153734 Eh
Sum of electronic and zero-point Energies -1816.825865 Eh
Sum of electronic and thermal Energies -1816.804646 Eh
Sum of electronic and thermal Enthalpies -1816.803701 Eh
Sum of electronic and thermal Free Energies -1816.879263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9947 -4.7929 1.4345 13.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4817 -132.9561 -135.3975 17.1456 -11.2404 -4.9550

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