GENERAL INFO

Title: 000281114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24ClFN6O3S
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: -2324.66526208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9873 4.5413 -3.9763 10.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.3347 -208.3564 -197.4414 -12.1810 22.3371 8.5668

JOB |

Energies

Energy Value Units
SCF Done: -2324.66521726 Eh
Zero-point correction 0.430703 Eh
Thermal correction to Energy 0.463558 Eh
Thermal correction to Enthalpy 0.464503 Eh
Thermal correction to Gibbs Free Energy 0.363928 Eh
Sum of electronic and zero-point Energies -2324.234514 Eh
Sum of electronic and thermal Energies -2324.201659 Eh
Sum of electronic and thermal Enthalpies -2324.200715 Eh
Sum of electronic and thermal Free Energies -2324.301289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5150 3.2852 4.1172 10.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1653 -206.2506 -199.1415 4.7758 23.0723 -7.7143

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