GENERAL INFO

Title: 000206326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12F4N2S
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: -1560.53293795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0541 4.6044 2.7465 5.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3950 -151.9339 -138.7563 -4.3527 14.3901 -0.8523

JOB |

Energies

Energy Value Units
SCF Done: -1560.53293130 Eh
Zero-point correction 0.252285 Eh
Thermal correction to Energy 0.273246 Eh
Thermal correction to Enthalpy 0.274190 Eh
Thermal correction to Gibbs Free Energy 0.198873 Eh
Sum of electronic and zero-point Energies -1560.280646 Eh
Sum of electronic and thermal Energies -1560.259686 Eh
Sum of electronic and thermal Enthalpies -1560.258742 Eh
Sum of electronic and thermal Free Energies -1560.334059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0227 4.3406 3.1475 5.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8704 -150.6680 -138.3454 -5.9853 13.4313 -1.6371

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