GENERAL INFO

Title: 000091625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 F 6 N 4 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: -1868.16475993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5419 6.9373 0.7475 9.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9360 -171.2128 -159.6988 -11.3416 -6.2033 1.5293

JOB |

Energies

Energy Value Units
SCF Done: -1868.16476408 Eh
Zero-point correction 0.242460 Eh
Thermal correction to Energy 0.267359 Eh
Thermal correction to Enthalpy 0.268303 Eh
Thermal correction to Gibbs Free Energy 0.181843 Eh
Sum of electronic and zero-point Energies -1867.922304 Eh
Sum of electronic and thermal Energies -1867.897405 Eh
Sum of electronic and thermal Enthalpies -1867.896461 Eh
Sum of electronic and thermal Free Energies -1867.982921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3775 1.8790 0.0890 9.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4981 -157.5506 -160.1713 3.6102 -1.8350 -5.2076

Report data Creative Commons License
This HTML file Creative Commons License