GENERAL INFO

Title: 000278059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192486
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: -2195.40061649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6133 -8.5935 -2.4644 10.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4356 -192.0940 -191.0744 -14.1269 -9.4734 0.9902

JOB |

Energies

Energy Value Units
SCF Done: -2195.40061907 Eh
Zero-point correction 0.432984 Eh
Thermal correction to Energy 0.464844 Eh
Thermal correction to Enthalpy 0.465788 Eh
Thermal correction to Gibbs Free Energy 0.365344 Eh
Sum of electronic and zero-point Energies -2194.967635 Eh
Sum of electronic and thermal Energies -2194.935775 Eh
Sum of electronic and thermal Enthalpies -2194.934831 Eh
Sum of electronic and thermal Free Energies -2195.035275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6526 -8.6506 -2.1553 10.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5026 -191.8160 -190.5086 -11.0642 -7.2649 2.0864

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