GENERAL INFO

Title: 000054894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 F 3 N 3 O 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: -2014.49498714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6162 13.4640 3.0695 14.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5454 -201.7640 -193.2718 -29.1007 -3.3345 -14.6652

JOB |

Energies

Energy Value Units
SCF Done: -2014.49490103 Eh
Zero-point correction 0.453940 Eh
Thermal correction to Energy 0.487195 Eh
Thermal correction to Enthalpy 0.488139 Eh
Thermal correction to Gibbs Free Energy 0.381239 Eh
Sum of electronic and zero-point Energies -2014.040961 Eh
Sum of electronic and thermal Energies -2014.007706 Eh
Sum of electronic and thermal Enthalpies -2014.006762 Eh
Sum of electronic and thermal Free Energies -2014.113662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9450 -12.8555 4.7920 14.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.1439 -194.3940 -197.0133 -27.3155 4.8632 14.2488

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