GENERAL INFO

Title: 000276184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22ClFN6O5S
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: -2435.66843724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0536 -5.0533 7.4391 9.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6005 -221.3895 -232.4114 42.1175 -21.3530 20.8234

JOB |

Energies

Energy Value Units
SCF Done: -2435.66856109 Eh
Zero-point correction 0.410849 Eh
Thermal correction to Energy 0.445439 Eh
Thermal correction to Enthalpy 0.446384 Eh
Thermal correction to Gibbs Free Energy 0.340397 Eh
Sum of electronic and zero-point Energies -2435.257712 Eh
Sum of electronic and thermal Energies -2435.223122 Eh
Sum of electronic and thermal Enthalpies -2435.222178 Eh
Sum of electronic and thermal Free Energies -2435.328164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4681 5.8966 4.5509 9.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.6899 -223.1221 -194.4019 -15.9714 -29.6161 -8.7478

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