GENERAL INFO

Title: 000016863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 F 2 N 4 O 3
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: -988.471138147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9742 1.3838 0.0006 1.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9158 -111.0587 -90.5589 -5.6798 0.0025 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -988.471145155 Eh
Zero-point correction 0.130114 Eh
Thermal correction to Energy 0.143507 Eh
Thermal correction to Enthalpy 0.144452 Eh
Thermal correction to Gibbs Free Energy 0.087997 Eh
Sum of electronic and zero-point Energies -988.341031 Eh
Sum of electronic and thermal Energies -988.327638 Eh
Sum of electronic and thermal Enthalpies -988.326694 Eh
Sum of electronic and thermal Free Energies -988.383148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9590 -1.3944 0.0006 1.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8413 -111.1279 -90.5588 -6.0479 -0.0026 0.0050

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