GENERAL INFO

Title: 000279322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25ClFN5O2S
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: -2195.40393550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9716 5.5973 1.8492 9.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2426 -199.6255 -188.2878 -20.6895 -5.0901 3.2766

JOB |

Energies

Energy Value Units
SCF Done: -2195.40392925 Eh
Zero-point correction 0.433026 Eh
Thermal correction to Energy 0.464971 Eh
Thermal correction to Enthalpy 0.465915 Eh
Thermal correction to Gibbs Free Energy 0.363582 Eh
Sum of electronic and zero-point Energies -2194.970903 Eh
Sum of electronic and thermal Energies -2194.938958 Eh
Sum of electronic and thermal Enthalpies -2194.938014 Eh
Sum of electronic and thermal Free Energies -2195.040347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2734 -5.0224 -2.1510 9.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4737 -197.9108 -189.1866 17.7615 7.0113 2.6192

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