GENERAL INFO

Title: 000218902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17F3N2OS
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: -1500.82154688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1238 3.3495 1.6674 3.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8847 -135.0287 -149.6410 7.9673 -17.6499 1.5876

JOB |

Energies

Energy Value Units
SCF Done: -1500.82150293 Eh
Zero-point correction 0.304877 Eh
Thermal correction to Energy 0.325339 Eh
Thermal correction to Enthalpy 0.326284 Eh
Thermal correction to Gibbs Free Energy 0.253124 Eh
Sum of electronic and zero-point Energies -1500.516626 Eh
Sum of electronic and thermal Energies -1500.496163 Eh
Sum of electronic and thermal Enthalpies -1500.495219 Eh
Sum of electronic and thermal Free Energies -1500.568379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1461 3.1148 -2.0612 3.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3139 -134.9960 -147.7736 -10.9051 -16.0178 -2.7323

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