GENERAL INFO

Title: 000124573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 F 1 N 1 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: -1136.37787896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8979 -1.0432 0.9105 2.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1747 -108.3204 -110.9158 2.6960 0.6760 2.0069

JOB |

Energies

Energy Value Units
SCF Done: -1136.37782329 Eh
Zero-point correction 0.341496 Eh
Thermal correction to Energy 0.358385 Eh
Thermal correction to Enthalpy 0.359329 Eh
Thermal correction to Gibbs Free Energy 0.296407 Eh
Sum of electronic and zero-point Energies -1136.036328 Eh
Sum of electronic and thermal Energies -1136.019438 Eh
Sum of electronic and thermal Enthalpies -1136.018494 Eh
Sum of electronic and thermal Free Energies -1136.081417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4144 2.1505 0.8496 2.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5798 -122.7101 -110.6905 -7.4781 1.8238 -0.7664

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