GENERAL INFO

Title: 000213345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27F3N3S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1714.44125374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7434 -1.7186 1.2176 18.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1894 -142.1611 -172.1676 32.4642 -3.1770 7.0414

JOB |

Energies

Energy Value Units
SCF Done: -1714.44127120 Eh
Zero-point correction 0.456329 Eh
Thermal correction to Energy 0.483203 Eh
Thermal correction to Enthalpy 0.484147 Eh
Thermal correction to Gibbs Free Energy 0.399062 Eh
Sum of electronic and zero-point Energies -1713.984942 Eh
Sum of electronic and thermal Energies -1713.958068 Eh
Sum of electronic and thermal Enthalpies -1713.957124 Eh
Sum of electronic and thermal Free Energies -1714.042209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2229 -7.4614 -0.4648 16.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0710 -147.1413 -174.4876 19.5335 5.7221 -0.6318

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