GENERAL INFO

Title: 000167689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 F 1 N 3 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: -568.654979392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5372 -0.6375 0.9330 7.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7467 -54.2044 -56.5989 11.3174 -2.5572 -4.0425

JOB |

Energies

Energy Value Units
SCF Done: -568.654972365 Eh
Zero-point correction 0.090473 Eh
Thermal correction to Energy 0.099265 Eh
Thermal correction to Enthalpy 0.100210 Eh
Thermal correction to Gibbs Free Energy 0.056488 Eh
Sum of electronic and zero-point Energies -568.564499 Eh
Sum of electronic and thermal Energies -568.555707 Eh
Sum of electronic and thermal Enthalpies -568.554763 Eh
Sum of electronic and thermal Free Energies -568.598484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5361 -0.7667 0.8395 7.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1270 -53.7932 -56.7771 10.9710 -2.1757 -3.8912

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