GENERAL INFO

Title: 000276300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22ClFN6O4S
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: -2360.53823983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1846 -1.8513 -6.2732 6.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3071 -212.0749 -218.7983 20.9526 7.5946 -12.1963

JOB |

Energies

Energy Value Units
SCF Done: -2360.53815660 Eh
Zero-point correction 0.406260 Eh
Thermal correction to Energy 0.439925 Eh
Thermal correction to Enthalpy 0.440869 Eh
Thermal correction to Gibbs Free Energy 0.336086 Eh
Sum of electronic and zero-point Energies -2360.131897 Eh
Sum of electronic and thermal Energies -2360.098232 Eh
Sum of electronic and thermal Enthalpies -2360.097287 Eh
Sum of electronic and thermal Free Energies -2360.202071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4653 5.4709 -3.3979 6.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4685 -211.9436 -214.8555 -1.9683 21.8472 10.0179

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