GENERAL INFO

Title: 000253437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12F6N4S2
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: -2229.26064794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6474 -0.5683 -1.8436 2.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6338 -167.2639 -188.3734 -5.1675 -8.5648 1.4915

JOB |

Energies

Energy Value Units
SCF Done: -2229.26058756 Eh
Zero-point correction 0.261098 Eh
Thermal correction to Energy 0.288042 Eh
Thermal correction to Enthalpy 0.288986 Eh
Thermal correction to Gibbs Free Energy 0.197434 Eh
Sum of electronic and zero-point Energies -2228.999490 Eh
Sum of electronic and thermal Energies -2228.972546 Eh
Sum of electronic and thermal Enthalpies -2228.971602 Eh
Sum of electronic and thermal Free Energies -2229.063154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6008 -1.8086 0.7126 2.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5161 -188.7922 -167.2332 -5.0319 7.8618 1.1429

Report data Creative Commons License
This HTML file Creative Commons License