GENERAL INFO

Title: 000277390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19Cl2FN6O4S
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: -2780.65759755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8932 -2.1557 -2.7128 11.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.0075 -212.7683 -222.6815 -8.1179 30.5862 -1.5109

JOB |

Energies

Energy Value Units
SCF Done: -2780.65759329 Eh
Zero-point correction 0.368949 Eh
Thermal correction to Energy 0.402411 Eh
Thermal correction to Enthalpy 0.403355 Eh
Thermal correction to Gibbs Free Energy 0.299444 Eh
Sum of electronic and zero-point Energies -2780.288644 Eh
Sum of electronic and thermal Energies -2780.255182 Eh
Sum of electronic and thermal Enthalpies -2780.254238 Eh
Sum of electronic and thermal Free Energies -2780.358149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9697 0.9857 -3.0551 11.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.8001 -215.9095 -213.7038 -23.0707 0.8532 3.9687

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