GENERAL INFO

Title: 000276172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22ClFN6O3S
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: -2285.40952748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2808 7.0220 -0.1298 10.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6944 -214.7692 -197.4839 -22.4061 -0.0906 2.4856

JOB |

Energies

Energy Value Units
SCF Done: -2285.40953312 Eh
Zero-point correction 0.403579 Eh
Thermal correction to Energy 0.435760 Eh
Thermal correction to Enthalpy 0.436704 Eh
Thermal correction to Gibbs Free Energy 0.334285 Eh
Sum of electronic and zero-point Energies -2285.005955 Eh
Sum of electronic and thermal Energies -2284.973773 Eh
Sum of electronic and thermal Enthalpies -2284.972829 Eh
Sum of electronic and thermal Free Energies -2285.075248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4261 5.5792 -0.4560 10.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1296 -208.0034 -197.8233 16.0128 -4.7344 -0.0688

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