GENERAL INFO

Title: 000059823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 F 1 N 3 O 2 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: -1664.81631462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9363 3.7391 1.0389 4.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6559 -173.9065 -179.0667 -2.7548 3.3090 16.9124

JOB |

Energies

Energy Value Units
SCF Done: -1664.81635966 Eh
Zero-point correction 0.442728 Eh
Thermal correction to Energy 0.470210 Eh
Thermal correction to Enthalpy 0.471154 Eh
Thermal correction to Gibbs Free Energy 0.380304 Eh
Sum of electronic and zero-point Energies -1664.373631 Eh
Sum of electronic and thermal Energies -1664.346149 Eh
Sum of electronic and thermal Enthalpies -1664.345205 Eh
Sum of electronic and thermal Free Energies -1664.436056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6366 -3.1709 -1.3408 4.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2739 -176.9000 -178.9357 2.8180 -0.0500 17.4023

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