GENERAL INFO

Title: 000274733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169745
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: -2321.28153266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4786 -6.8171 3.8552 9.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8571 -217.4489 -202.6236 27.9011 -1.0792 2.8746

JOB |

Energies

Energy Value Units
SCF Done: -2321.28160481 Eh
Zero-point correction 0.379260 Eh
Thermal correction to Energy 0.411161 Eh
Thermal correction to Enthalpy 0.412105 Eh
Thermal correction to Gibbs Free Energy 0.310464 Eh
Sum of electronic and zero-point Energies -2320.902345 Eh
Sum of electronic and thermal Energies -2320.870444 Eh
Sum of electronic and thermal Enthalpies -2320.869499 Eh
Sum of electronic and thermal Free Energies -2320.971141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3559 7.1327 -0.2731 9.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9539 -208.6920 -202.1738 -19.8304 -9.0924 -0.5928

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