GENERAL INFO

Title: 000278057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20BrFN6O4S
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: -1874.68082690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5292 -1.0845 -0.3737 10.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.3606 -204.0030 -207.8150 -25.9556 -4.7614 -1.8035

JOB |

Energies

Energy Value Units
SCF Done: -1874.68075021 Eh
Zero-point correction 0.378184 Eh
Thermal correction to Energy 0.410521 Eh
Thermal correction to Enthalpy 0.411466 Eh
Thermal correction to Gibbs Free Energy 0.308789 Eh
Sum of electronic and zero-point Energies -1874.302566 Eh
Sum of electronic and thermal Energies -1874.270229 Eh
Sum of electronic and thermal Enthalpies -1874.269285 Eh
Sum of electronic and thermal Free Energies -1874.371961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3905 1.8791 -0.8096 10.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.9724 -202.6385 -204.4225 20.0951 -4.5019 -4.6540

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