GENERAL INFO

Title: 000255608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5FN4
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: -473.729812085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1115 -2.4994 -0.1784 2.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9346 -47.0092 -54.3102 2.1194 -0.3131 0.4037

JOB |

Energies

Energy Value Units
SCF Done: -473.729833175 Eh
Zero-point correction 0.100484 Eh
Thermal correction to Energy 0.108312 Eh
Thermal correction to Enthalpy 0.109256 Eh
Thermal correction to Gibbs Free Energy 0.068493 Eh
Sum of electronic and zero-point Energies -473.629349 Eh
Sum of electronic and thermal Energies -473.621521 Eh
Sum of electronic and thermal Enthalpies -473.620577 Eh
Sum of electronic and thermal Free Energies -473.661340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2072 2.4997 -0.0002 2.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0607 -46.7012 -54.3473 -2.1547 -0.0448 0.0122

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