GENERAL INFO

Title: 000171215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -1520.28271813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7621 -1.0252 -0.8724 5.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8732 -131.9224 -158.4695 -1.8368 1.7500 -1.6847

JOB |

Energies

Energy Value Units
SCF Done: -1520.28271590 Eh
Zero-point correction 0.264745 Eh
Thermal correction to Energy 0.283340 Eh
Thermal correction to Enthalpy 0.284284 Eh
Thermal correction to Gibbs Free Energy 0.217795 Eh
Sum of electronic and zero-point Energies -1520.017971 Eh
Sum of electronic and thermal Energies -1519.999376 Eh
Sum of electronic and thermal Enthalpies -1519.998432 Eh
Sum of electronic and thermal Free Energies -1520.064921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7741 -1.0012 -0.8196 5.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6023 -131.8403 -158.3131 -2.9499 1.3535 -2.1844

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