GENERAL INFO

Title: 000189430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 F 3 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: -1522.63589973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1412 -4.4238 -1.0918 6.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7828 -143.9404 -156.1174 9.2376 6.9240 -3.2051

JOB |

Energies

Energy Value Units
SCF Done: -1522.63587054 Eh
Zero-point correction 0.303896 Eh
Thermal correction to Energy 0.326885 Eh
Thermal correction to Enthalpy 0.327829 Eh
Thermal correction to Gibbs Free Energy 0.248146 Eh
Sum of electronic and zero-point Energies -1522.331975 Eh
Sum of electronic and thermal Energies -1522.308986 Eh
Sum of electronic and thermal Enthalpies -1522.308041 Eh
Sum of electronic and thermal Free Energies -1522.387725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1451 -3.2171 1.0418 6.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3590 -139.9332 -155.5046 -10.9836 8.9177 0.2491

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