GENERAL INFO

Title: 000015446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 F 2 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: -533.625482657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3470 0.0223 0.0066 5.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7616 -58.9268 -48.8251 -0.0760 0.0204 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -533.625482576 Eh
Zero-point correction 0.063859 Eh
Thermal correction to Energy 0.070782 Eh
Thermal correction to Enthalpy 0.071726 Eh
Thermal correction to Gibbs Free Energy 0.032254 Eh
Sum of electronic and zero-point Energies -533.561623 Eh
Sum of electronic and thermal Energies -533.554701 Eh
Sum of electronic and thermal Enthalpies -533.553757 Eh
Sum of electronic and thermal Free Energies -533.593228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3471 -0.0001 -0.0066 5.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9273 -58.9271 -48.8251 0.0006 -0.0193 0.0029

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