GENERAL INFO

Title: 000253435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12F6N4S2
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: -1924.77503470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1326 3.5667 -1.4054 3.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3588 -141.2015 -133.0418 13.0151 9.7267 0.3722

JOB |

Energies

Energy Value Units
SCF Done: -1924.77502772 Eh
Zero-point correction 0.211589 Eh
Thermal correction to Energy 0.234729 Eh
Thermal correction to Enthalpy 0.235673 Eh
Thermal correction to Gibbs Free Energy 0.157331 Eh
Sum of electronic and zero-point Energies -1924.563438 Eh
Sum of electronic and thermal Energies -1924.540299 Eh
Sum of electronic and thermal Enthalpies -1924.539354 Eh
Sum of electronic and thermal Free Energies -1924.617696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7760 -3.4549 -0.9426 3.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8151 -135.7487 -135.1112 21.7580 -5.4288 -0.7126

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