GENERAL INFO

Title: 000299045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F3NOS
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: -1213.62405309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1041 -3.2605 -0.1076 6.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0111 -106.7473 -92.3529 7.7793 -0.4864 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -1213.62405765 Eh
Zero-point correction 0.183623 Eh
Thermal correction to Energy 0.197514 Eh
Thermal correction to Enthalpy 0.198458 Eh
Thermal correction to Gibbs Free Energy 0.141212 Eh
Sum of electronic and zero-point Energies -1213.440435 Eh
Sum of electronic and thermal Energies -1213.426544 Eh
Sum of electronic and thermal Enthalpies -1213.425599 Eh
Sum of electronic and thermal Free Energies -1213.482846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0389 -3.3806 0.0767 6.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4764 -105.6126 -92.3513 -8.2120 -0.5434 -0.0643

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