GENERAL INFO

Title: 000241899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18FN5S
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: -1390.83797283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5279 -3.2373 -1.5842 5.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2468 -134.7371 -140.9018 -5.8934 -16.4814 -0.3047

JOB |

Energies

Energy Value Units
SCF Done: -1390.83793681 Eh
Zero-point correction 0.319650 Eh
Thermal correction to Energy 0.340996 Eh
Thermal correction to Enthalpy 0.341941 Eh
Thermal correction to Gibbs Free Energy 0.265778 Eh
Sum of electronic and zero-point Energies -1390.518287 Eh
Sum of electronic and thermal Energies -1390.496940 Eh
Sum of electronic and thermal Enthalpies -1390.495996 Eh
Sum of electronic and thermal Free Energies -1390.572159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5394 3.3698 1.2360 5.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1797 -134.6713 -140.5028 7.4527 16.2886 -0.8270

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