GENERAL INFO

Title: 000135774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 3 N 3 O 2 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: -1628.79223438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9849 -3.7111 -0.3839 7.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4745 -159.8720 -153.4013 21.7861 4.4777 3.7668

JOB |

Energies

Energy Value Units
SCF Done: -1628.79223740 Eh
Zero-point correction 0.276516 Eh
Thermal correction to Energy 0.299105 Eh
Thermal correction to Enthalpy 0.300049 Eh
Thermal correction to Gibbs Free Energy 0.222271 Eh
Sum of electronic and zero-point Energies -1628.515722 Eh
Sum of electronic and thermal Energies -1628.493133 Eh
Sum of electronic and thermal Enthalpies -1628.492189 Eh
Sum of electronic and thermal Free Energies -1628.569966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7695 -4.1082 -0.0955 7.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3006 -156.7324 -153.7529 23.3689 3.0164 2.5427

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