GENERAL INFO

Title: 000253436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12F14N4S2
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: -2875.02694595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1086 1.0080 2.7586 3.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8974 -155.6033 -201.7775 -37.3949 1.8570 -3.7059

JOB |

Energies

Energy Value Units
SCF Done: -2875.02692239 Eh
Zero-point correction 0.255144 Eh
Thermal correction to Energy 0.291520 Eh
Thermal correction to Enthalpy 0.292464 Eh
Thermal correction to Gibbs Free Energy 0.181172 Eh
Sum of electronic and zero-point Energies -2874.771778 Eh
Sum of electronic and thermal Energies -2874.735403 Eh
Sum of electronic and thermal Enthalpies -2874.734459 Eh
Sum of electronic and thermal Free Energies -2874.845750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7800 0.1389 3.1451 3.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9165 -152.2539 -203.6526 -34.4548 -6.6999 4.7654

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