GENERAL INFO

Title: 000245148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148727
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: -1739.55775767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9313 7.9694 -4.1986 9.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7143 -158.5698 -182.0030 10.8157 -11.8271 4.9898

JOB |

Energies

Energy Value Units
SCF Done: -1739.55770062 Eh
Zero-point correction 0.367051 Eh
Thermal correction to Energy 0.395483 Eh
Thermal correction to Enthalpy 0.396427 Eh
Thermal correction to Gibbs Free Energy 0.303728 Eh
Sum of electronic and zero-point Energies -1739.190650 Eh
Sum of electronic and thermal Energies -1739.162218 Eh
Sum of electronic and thermal Enthalpies -1739.161273 Eh
Sum of electronic and thermal Free Energies -1739.253973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6732 8.4523 2.1905 9.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2973 -162.7629 -181.0169 -11.2659 -7.8446 -11.7516

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