GENERAL INFO

Title: 000249119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6F3N5
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: -842.694822462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2555 -2.8147 0.0470 7.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4507 -72.9129 -86.9135 -8.0492 -0.1309 0.2805

JOB |

Energies

Energy Value Units
SCF Done: -842.694823945 Eh
Zero-point correction 0.139087 Eh
Thermal correction to Energy 0.152188 Eh
Thermal correction to Enthalpy 0.153132 Eh
Thermal correction to Gibbs Free Energy 0.098206 Eh
Sum of electronic and zero-point Energies -842.555737 Eh
Sum of electronic and thermal Energies -842.542636 Eh
Sum of electronic and thermal Enthalpies -842.541692 Eh
Sum of electronic and thermal Free Energies -842.596618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2649 2.7909 -0.0117 7.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6114 -72.8768 -86.9177 -7.8909 -0.0017 -0.0418

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