GENERAL INFO

Title: 000247061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151268
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: -1739.55732125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7859 8.2724 1.2834 8.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4032 -155.2943 -182.5486 -7.5073 -25.7043 -2.7675

JOB |

Energies

Energy Value Units
SCF Done: -1739.55732463 Eh
Zero-point correction 0.367169 Eh
Thermal correction to Energy 0.395568 Eh
Thermal correction to Enthalpy 0.396512 Eh
Thermal correction to Gibbs Free Energy 0.304346 Eh
Sum of electronic and zero-point Energies -1739.190156 Eh
Sum of electronic and thermal Energies -1739.161757 Eh
Sum of electronic and thermal Enthalpies -1739.160812 Eh
Sum of electronic and thermal Free Energies -1739.252978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0364 -8.1347 -1.7205 8.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3400 -161.6207 -178.4514 -13.7370 20.5089 14.4142

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