GENERAL INFO

Title: 000270638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21FN6O3S
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: -1786.77769208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7581 5.3937 -1.3481 11.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7782 -193.3567 -180.9467 -10.5136 13.4536 3.9986

JOB |

Energies

Energy Value Units
SCF Done: -1786.77768184 Eh
Zero-point correction 0.384884 Eh
Thermal correction to Energy 0.413538 Eh
Thermal correction to Enthalpy 0.414482 Eh
Thermal correction to Gibbs Free Energy 0.323180 Eh
Sum of electronic and zero-point Energies -1786.392798 Eh
Sum of electronic and thermal Energies -1786.364144 Eh
Sum of electronic and thermal Enthalpies -1786.363199 Eh
Sum of electronic and thermal Free Energies -1786.454502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0362 5.0325 0.2659 11.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0773 -191.4659 -179.9980 7.5245 10.3532 0.0503

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