GENERAL INFO

Title: 000108936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 F 3 N 4 S 1
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: -1611.12000041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5213 2.3428 -2.7163 10.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9236 -157.7179 -161.2976 16.0823 -13.1083 -3.9945

JOB |

Energies

Energy Value Units
SCF Done: -1611.12001592 Eh
Zero-point correction 0.318731 Eh
Thermal correction to Energy 0.343052 Eh
Thermal correction to Enthalpy 0.343996 Eh
Thermal correction to Gibbs Free Energy 0.261774 Eh
Sum of electronic and zero-point Energies -1610.801285 Eh
Sum of electronic and thermal Energies -1610.776964 Eh
Sum of electronic and thermal Enthalpies -1610.776020 Eh
Sum of electronic and thermal Free Energies -1610.858242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5866 -3.3931 -0.2751 10.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9289 -154.6331 -163.6075 21.7707 2.0798 0.2298

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