GENERAL INFO

Title: 000274715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20ClFN6O4S
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: -2321.27984740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8793 -0.0323 -7.4779 7.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7983 -201.7731 -218.0682 11.2796 14.4664 -6.2486

JOB |

Energies

Energy Value Units
SCF Done: -2321.27975623 Eh
Zero-point correction 0.378894 Eh
Thermal correction to Energy 0.409971 Eh
Thermal correction to Enthalpy 0.410915 Eh
Thermal correction to Gibbs Free Energy 0.313050 Eh
Sum of electronic and zero-point Energies -2320.900862 Eh
Sum of electronic and thermal Energies -2320.869785 Eh
Sum of electronic and thermal Enthalpies -2320.868841 Eh
Sum of electronic and thermal Free Energies -2320.966706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2073 6.9704 -2.4477 7.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5151 -210.4527 -205.8910 -10.5567 15.5313 7.6805

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