GENERAL INFO

Title: 000189426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113918
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: -1483.38427266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8068 -3.4821 0.2216 5.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6834 -119.4539 -152.4348 -13.4112 -2.5409 -1.1860

JOB |

Energies

Energy Value Units
SCF Done: -1483.38426013 Eh
Zero-point correction 0.276846 Eh
Thermal correction to Energy 0.297218 Eh
Thermal correction to Enthalpy 0.298162 Eh
Thermal correction to Gibbs Free Energy 0.225369 Eh
Sum of electronic and zero-point Energies -1483.107414 Eh
Sum of electronic and thermal Energies -1483.087042 Eh
Sum of electronic and thermal Enthalpies -1483.086098 Eh
Sum of electronic and thermal Free Energies -1483.158891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0078 3.2562 -0.0323 5.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1729 -119.4170 -152.5706 -11.5471 3.0757 -0.8659

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