GENERAL INFO

Title: 000034493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 F 6 N 4
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: -1008.76653034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.1898 -0.0006 6.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6171 -66.3427 -83.6060 -0.0002 -0.0210 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1008.76653033 Eh
Zero-point correction 0.085632 Eh
Thermal correction to Energy 0.097023 Eh
Thermal correction to Enthalpy 0.097967 Eh
Thermal correction to Gibbs Free Energy 0.047853 Eh
Sum of electronic and zero-point Energies -1008.680898 Eh
Sum of electronic and thermal Energies -1008.669507 Eh
Sum of electronic and thermal Enthalpies -1008.668563 Eh
Sum of electronic and thermal Free Energies -1008.718678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 6.1898 0.0001 6.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6172 -65.8990 -83.6060 0.0000 -0.0076 0.0001

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