GENERAL INFO

Title: 000244056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4F3N3
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: -656.003192527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7691 -0.3969 -0.1936 7.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7566 -58.5411 -64.6153 2.5772 0.1273 -0.2452

JOB |

Energies

Energy Value Units
SCF Done: -656.003187110 Eh
Zero-point correction 0.094794 Eh
Thermal correction to Energy 0.104230 Eh
Thermal correction to Enthalpy 0.105174 Eh
Thermal correction to Gibbs Free Energy 0.058299 Eh
Sum of electronic and zero-point Energies -655.908393 Eh
Sum of electronic and thermal Energies -655.898957 Eh
Sum of electronic and thermal Enthalpies -655.898013 Eh
Sum of electronic and thermal Free Energies -655.944888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7582 -0.6033 -0.0101 7.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4208 -58.4154 -64.6263 2.6543 -0.0021 0.0122

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