GENERAL INFO

Title: 000198722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 F 1 N 3 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: -1432.47219873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6966 -4.1212 0.6258 8.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4107 -128.3267 -156.9957 15.9226 -0.6661 1.1875

JOB |

Energies

Energy Value Units
SCF Done: -1432.47226425 Eh
Zero-point correction 0.311820 Eh
Thermal correction to Energy 0.332550 Eh
Thermal correction to Enthalpy 0.333495 Eh
Thermal correction to Gibbs Free Energy 0.259704 Eh
Sum of electronic and zero-point Energies -1432.160444 Eh
Sum of electronic and thermal Energies -1432.139714 Eh
Sum of electronic and thermal Enthalpies -1432.138770 Eh
Sum of electronic and thermal Free Energies -1432.212560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5079 -1.8735 0.8591 8.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3328 -123.5461 -157.1924 4.5577 -2.5506 2.2270

Report data Creative Commons License
This HTML file Creative Commons License