GENERAL INFO

Title: 000279757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21ClFN5O3S
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: -2192.03009868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2319 -8.2402 0.4233 8.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4033 -194.4296 -193.8461 23.7680 13.7506 -19.7866

JOB |

Energies

Energy Value Units
SCF Done: -2192.03009626 Eh
Zero-point correction 0.379676 Eh
Thermal correction to Energy 0.410370 Eh
Thermal correction to Enthalpy 0.411314 Eh
Thermal correction to Gibbs Free Energy 0.311801 Eh
Sum of electronic and zero-point Energies -2191.650421 Eh
Sum of electronic and thermal Energies -2191.619726 Eh
Sum of electronic and thermal Enthalpies -2191.618782 Eh
Sum of electronic and thermal Free Energies -2191.718295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3877 6.9623 -4.3825 8.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7412 -202.8621 -180.1022 -25.7088 3.4763 -5.8882

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