GENERAL INFO

Title: 000194965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 F 1 N 3 O 3 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: -1431.89478174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4167 -2.0081 -5.5101 6.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9403 -137.1539 -140.2238 -1.3493 17.1023 -9.8613

JOB |

Energies

Energy Value Units
SCF Done: -1431.89472308 Eh
Zero-point correction 0.328088 Eh
Thermal correction to Energy 0.352470 Eh
Thermal correction to Enthalpy 0.353414 Eh
Thermal correction to Gibbs Free Energy 0.271983 Eh
Sum of electronic and zero-point Energies -1431.566635 Eh
Sum of electronic and thermal Energies -1431.542253 Eh
Sum of electronic and thermal Enthalpies -1431.541309 Eh
Sum of electronic and thermal Free Energies -1431.622740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8067 -1.4970 -5.4168 6.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0925 -131.3091 -141.6047 -10.6022 -14.1231 2.8922

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