GENERAL INFO

Title: 000013209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 F 1 N 5
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: -489.779260543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 -4.9933 -0.0065 4.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9883 -52.9706 -52.5961 -0.0358 -0.0020 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -489.779260543 Eh
Zero-point correction 0.089288 Eh
Thermal correction to Energy 0.096705 Eh
Thermal correction to Enthalpy 0.097649 Eh
Thermal correction to Gibbs Free Energy 0.057515 Eh
Sum of electronic and zero-point Energies -489.689973 Eh
Sum of electronic and thermal Energies -489.682556 Eh
Sum of electronic and thermal Enthalpies -489.681611 Eh
Sum of electronic and thermal Free Energies -489.721745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -4.9933 -0.0050 4.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9882 -53.1717 -52.5961 0.0011 -0.0012 -0.0123

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