GENERAL INFO

Title: 000287053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21FN6O3S
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: -1824.87545326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1668 1.8779 5.4538 9.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3689 -190.0023 -180.1755 11.3197 39.0601 3.5976

JOB |

Energies

Energy Value Units
SCF Done: -1824.87533895 Eh
Zero-point correction 0.391861 Eh
Thermal correction to Energy 0.422626 Eh
Thermal correction to Enthalpy 0.423570 Eh
Thermal correction to Gibbs Free Energy 0.323615 Eh
Sum of electronic and zero-point Energies -1824.483478 Eh
Sum of electronic and thermal Energies -1824.452713 Eh
Sum of electronic and thermal Enthalpies -1824.451769 Eh
Sum of electronic and thermal Free Energies -1824.551724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4246 3.9587 3.6492 9.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2691 -186.2251 -179.7001 24.0650 22.0902 8.0381

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