GENERAL INFO

Title: 000192644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1329.06236285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6954 -1.4804 -0.1803 2.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8122 -150.7715 -137.2223 -13.9788 5.2739 3.9411

JOB |

Energies

Energy Value Units
SCF Done: -1329.06237318 Eh
Zero-point correction 0.416321 Eh
Thermal correction to Energy 0.437219 Eh
Thermal correction to Enthalpy 0.438164 Eh
Thermal correction to Gibbs Free Energy 0.366166 Eh
Sum of electronic and zero-point Energies -1328.646052 Eh
Sum of electronic and thermal Energies -1328.625154 Eh
Sum of electronic and thermal Enthalpies -1328.624210 Eh
Sum of electronic and thermal Free Energies -1328.696207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7780 1.3833 -0.1583 2.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9413 -149.2257 -137.3441 -13.5105 -5.8143 -3.8714

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