GENERAL INFO

Title: 000157104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 3 N 4 O 2
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: -899.647822112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4754 9.9579 -0.0024 9.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5418 -87.9628 -86.6366 26.8876 -0.0115 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -899.647820956 Eh
Zero-point correction 0.123549 Eh
Thermal correction to Energy 0.135374 Eh
Thermal correction to Enthalpy 0.136318 Eh
Thermal correction to Gibbs Free Energy 0.084948 Eh
Sum of electronic and zero-point Energies -899.524272 Eh
Sum of electronic and thermal Energies -899.512447 Eh
Sum of electronic and thermal Enthalpies -899.511503 Eh
Sum of electronic and thermal Free Energies -899.562873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6734 -9.9464 -0.0024 9.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4157 -90.7236 -86.6365 27.1805 0.0117 0.0087

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