GENERAL INFO

Title: 000162983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 F 3 N 2 O 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: -1655.41703922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0699 1.2209 -0.0454 5.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0764 -153.6006 -161.0139 -19.4467 11.2792 -1.1910

JOB |

Energies

Energy Value Units
SCF Done: -1655.41707973 Eh
Zero-point correction 0.372283 Eh
Thermal correction to Energy 0.396176 Eh
Thermal correction to Enthalpy 0.397120 Eh
Thermal correction to Gibbs Free Energy 0.316063 Eh
Sum of electronic and zero-point Energies -1655.044797 Eh
Sum of electronic and thermal Energies -1655.020904 Eh
Sum of electronic and thermal Enthalpies -1655.019960 Eh
Sum of electronic and thermal Free Energies -1655.101017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1623 -0.7320 0.1031 5.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7452 -157.4789 -160.6126 21.1412 -10.3031 -0.3514

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