GENERAL INFO

Title: 000244059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20F2N4O2S
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: -1739.55908958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5334 -4.0343 5.3728 7.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2737 -163.3909 -182.8334 -14.9930 25.5268 -5.9909

JOB |

Energies

Energy Value Units
SCF Done: -1739.55916326 Eh
Zero-point correction 0.368682 Eh
Thermal correction to Energy 0.396637 Eh
Thermal correction to Enthalpy 0.397581 Eh
Thermal correction to Gibbs Free Energy 0.305770 Eh
Sum of electronic and zero-point Energies -1739.190481 Eh
Sum of electronic and thermal Energies -1739.162526 Eh
Sum of electronic and thermal Enthalpies -1739.161582 Eh
Sum of electronic and thermal Free Energies -1739.253393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8621 5.9390 -3.9424 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0936 -173.1460 -186.1195 15.9429 -15.0282 6.7045

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