GENERAL INFO

Title: 000114325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 F 3 N 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: -1657.52803956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9731 0.6944 -0.3659 4.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3199 -165.5970 -168.0609 9.4913 -11.9342 0.7963

JOB |

Energies

Energy Value Units
SCF Done: -1657.52796551 Eh
Zero-point correction 0.397716 Eh
Thermal correction to Energy 0.423980 Eh
Thermal correction to Enthalpy 0.424925 Eh
Thermal correction to Gibbs Free Energy 0.338317 Eh
Sum of electronic and zero-point Energies -1657.130249 Eh
Sum of electronic and thermal Energies -1657.103985 Eh
Sum of electronic and thermal Enthalpies -1657.103041 Eh
Sum of electronic and thermal Free Energies -1657.189649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9221 1.0093 -0.0037 4.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7482 -167.4304 -166.4523 12.2656 -9.4948 1.0308

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