GENERAL INFO

Title: 000184834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 3 N 2 O 2 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: -1494.89095960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1222 -0.3581 5.3141 6.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1696 -139.7621 -137.6919 14.5610 4.8948 -3.2001

JOB |

Energies

Energy Value Units
SCF Done: -1494.89093113 Eh
Zero-point correction 0.201578 Eh
Thermal correction to Energy 0.222185 Eh
Thermal correction to Enthalpy 0.223129 Eh
Thermal correction to Gibbs Free Energy 0.146893 Eh
Sum of electronic and zero-point Energies -1494.689353 Eh
Sum of electronic and thermal Energies -1494.668746 Eh
Sum of electronic and thermal Enthalpies -1494.667802 Eh
Sum of electronic and thermal Free Energies -1494.744038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0567 -3.7345 -4.6980 6.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6483 -150.0295 -139.6977 -14.3419 7.2333 7.3904

Report data Creative Commons License
This HTML file Creative Commons License