GENERAL INFO

Title: 000273206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170763
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: -1861.90754541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2928 -5.5346 -1.1567 5.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1201 -213.4412 -189.9850 27.5184 -10.7588 4.3761

JOB |

Energies

Energy Value Units
SCF Done: -1861.90751664 Eh
Zero-point correction 0.388632 Eh
Thermal correction to Energy 0.419390 Eh
Thermal correction to Enthalpy 0.420334 Eh
Thermal correction to Gibbs Free Energy 0.322326 Eh
Sum of electronic and zero-point Energies -1861.518885 Eh
Sum of electronic and thermal Energies -1861.488127 Eh
Sum of electronic and thermal Enthalpies -1861.487183 Eh
Sum of electronic and thermal Free Energies -1861.585191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0419 5.0088 -2.0919 5.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0106 -204.8355 -189.6807 25.7883 7.4393 -0.7360

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