GENERAL INFO

Title: 000189425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -1483.38428434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7608 -4.0277 0.6401 6.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1836 -134.9687 -153.2435 -9.8614 7.0821 3.2847

JOB |

Energies

Energy Value Units
SCF Done: -1483.38427184 Eh
Zero-point correction 0.276876 Eh
Thermal correction to Energy 0.298145 Eh
Thermal correction to Enthalpy 0.299090 Eh
Thermal correction to Gibbs Free Energy 0.223220 Eh
Sum of electronic and zero-point Energies -1483.107396 Eh
Sum of electronic and thermal Energies -1483.086127 Eh
Sum of electronic and thermal Enthalpies -1483.085182 Eh
Sum of electronic and thermal Free Energies -1483.161052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5182 -2.8986 -0.6659 6.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8392 -131.4924 -152.6332 11.7526 7.9352 0.4042

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