GENERAL INFO

Title: 000272935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22FN5O4S
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: -1883.95140853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1959 0.5103 -3.0964 3.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7533 -212.4343 -194.9070 -33.8920 12.4043 4.8006

JOB |

Energies

Energy Value Units
SCF Done: -1883.95137996 Eh
Zero-point correction 0.407236 Eh
Thermal correction to Energy 0.438963 Eh
Thermal correction to Enthalpy 0.439907 Eh
Thermal correction to Gibbs Free Energy 0.337593 Eh
Sum of electronic and zero-point Energies -1883.544144 Eh
Sum of electronic and thermal Energies -1883.512417 Eh
Sum of electronic and thermal Enthalpies -1883.511473 Eh
Sum of electronic and thermal Free Energies -1883.613787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2158 2.1586 2.2598 3.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4805 -205.8917 -196.8776 33.6831 -10.0468 5.1520

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