GENERAL INFO

Title: 000270831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21FN6O4S
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: -1861.90649195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3717 6.7031 -3.0341 9.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.4318 -193.1408 -192.6209 -14.4656 7.1849 4.4699

JOB |

Energies

Energy Value Units
SCF Done: -1861.90655775 Eh
Zero-point correction 0.388895 Eh
Thermal correction to Energy 0.419435 Eh
Thermal correction to Enthalpy 0.420379 Eh
Thermal correction to Gibbs Free Energy 0.322922 Eh
Sum of electronic and zero-point Energies -1861.517663 Eh
Sum of electronic and thermal Energies -1861.487123 Eh
Sum of electronic and thermal Enthalpies -1861.486179 Eh
Sum of electronic and thermal Free Energies -1861.583635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8953 6.6604 -1.6796 9.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4081 -192.5325 -187.9773 9.6212 -1.7094 -2.4502

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