GENERAL INFO

Title: 000064841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 F 1 N 6 O 3 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: -1865.28725388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0414 7.6119 -0.8894 11.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0161 -202.9046 -193.3365 11.5692 -6.4785 -0.8594

JOB |

Energies

Energy Value Units
SCF Done: -1865.28718249 Eh
Zero-point correction 0.440372 Eh
Thermal correction to Energy 0.472886 Eh
Thermal correction to Enthalpy 0.473830 Eh
Thermal correction to Gibbs Free Energy 0.373134 Eh
Sum of electronic and zero-point Energies -1864.846811 Eh
Sum of electronic and thermal Energies -1864.814296 Eh
Sum of electronic and thermal Enthalpies -1864.813352 Eh
Sum of electronic and thermal Free Energies -1864.914049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5041 7.0849 0.9422 11.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1029 -199.7573 -193.3852 -6.3138 -6.6727 0.8591

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