GENERAL INFO

Title: 000275071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22FN5O3S
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: -1808.81172782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9375 -0.2040 -0.9408 6.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.4647 -194.5830 -184.4846 15.8307 -10.7169 -7.8635

JOB |

Energies

Energy Value Units
SCF Done: -1808.81168807 Eh
Zero-point correction 0.404207 Eh
Thermal correction to Energy 0.434452 Eh
Thermal correction to Enthalpy 0.435396 Eh
Thermal correction to Gibbs Free Energy 0.336376 Eh
Sum of electronic and zero-point Energies -1808.407481 Eh
Sum of electronic and thermal Energies -1808.377236 Eh
Sum of electronic and thermal Enthalpies -1808.376292 Eh
Sum of electronic and thermal Free Energies -1808.475312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9459 -0.5620 -0.7097 6.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.5545 -181.4026 -197.8366 18.6699 -6.0951 4.6981

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