GENERAL INFO

Title: 000243153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17FN4OS
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: -1448.72099453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9266 1.4880 -2.4157 4.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9553 -152.7930 -145.5286 -1.7188 -5.4032 -0.7393

JOB |

Energies

Energy Value Units
SCF Done: -1448.72091629 Eh
Zero-point correction 0.315323 Eh
Thermal correction to Energy 0.334372 Eh
Thermal correction to Enthalpy 0.335316 Eh
Thermal correction to Gibbs Free Energy 0.266059 Eh
Sum of electronic and zero-point Energies -1448.405593 Eh
Sum of electronic and thermal Energies -1448.386544 Eh
Sum of electronic and thermal Enthalpies -1448.385600 Eh
Sum of electronic and thermal Free Energies -1448.454858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9373 1.2411 -2.5341 4.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2701 -152.7629 -145.3503 -2.5973 -5.5917 -0.0393

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