GENERAL INFO

Title: 000275369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22FN7O3S
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: -1842.06876515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2105 -2.6642 4.6069 9.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.7761 -188.9200 -181.3810 -0.2038 -37.2672 -3.9366

JOB |

Energies

Energy Value Units
SCF Done: -1842.06866746 Eh
Zero-point correction 0.401815 Eh
Thermal correction to Energy 0.432777 Eh
Thermal correction to Enthalpy 0.433721 Eh
Thermal correction to Gibbs Free Energy 0.334948 Eh
Sum of electronic and zero-point Energies -1841.666853 Eh
Sum of electronic and thermal Energies -1841.635890 Eh
Sum of electronic and thermal Enthalpies -1841.634946 Eh
Sum of electronic and thermal Free Energies -1841.733720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5068 -4.1174 -2.5347 9.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.2752 -184.5234 -178.8741 -9.2723 -19.9790 7.4068

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