GENERAL INFO

Title: 000179320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 5 Cl 1 F 9 N 3 O 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: -2568.78008194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4584 3.0798 1.2884 3.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0681 -197.3249 -194.2680 -4.6362 -14.1140 -13.6827

JOB |

Energies

Energy Value Units
SCF Done: -2568.78000398 Eh
Zero-point correction 0.184586 Eh
Thermal correction to Energy 0.212745 Eh
Thermal correction to Enthalpy 0.213690 Eh
Thermal correction to Gibbs Free Energy 0.118785 Eh
Sum of electronic and zero-point Energies -2568.595418 Eh
Sum of electronic and thermal Energies -2568.567258 Eh
Sum of electronic and thermal Enthalpies -2568.566314 Eh
Sum of electronic and thermal Free Energies -2568.661219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5408 -2.9965 1.3861 3.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9208 -209.2105 -182.1336 12.7894 6.5968 2.7335

Report data Creative Commons License
This HTML file Creative Commons License