GENERAL INFO

Title: 000293866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F3N5O
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: -995.069908011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0886 -1.0877 -1.1233 7.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0644 -103.7148 -102.8244 0.7575 0.7843 4.2774

JOB |

Energies

Energy Value Units
SCF Done: -995.069914841 Eh
Zero-point correction 0.173476 Eh
Thermal correction to Energy 0.189136 Eh
Thermal correction to Enthalpy 0.190080 Eh
Thermal correction to Gibbs Free Energy 0.130080 Eh
Sum of electronic and zero-point Energies -994.896439 Eh
Sum of electronic and thermal Energies -994.880779 Eh
Sum of electronic and thermal Enthalpies -994.879834 Eh
Sum of electronic and thermal Free Energies -994.939835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0981 0.9961 1.1477 7.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7148 -103.0454 -103.6399 -0.9277 -0.9106 4.2209

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