GENERAL INFO

Title: 000149335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84156
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): PBEPBE Hirshfeld nosymm
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: -568.604610298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2162 5.8406 0.0015 6.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1372 -52.5666 -54.8208 4.3440 -0.0043 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -568.604612329 Eh
Zero-point correction 0.090346 Eh
Thermal correction to Energy 0.099035 Eh
Thermal correction to Enthalpy 0.099979 Eh
Thermal correction to Gibbs Free Energy 0.056108 Eh
Sum of electronic and zero-point Energies -568.514267 Eh
Sum of electronic and thermal Energies -568.505578 Eh
Sum of electronic and thermal Enthalpies -568.504634 Eh
Sum of electronic and thermal Free Energies -568.548504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2460 6.2420 0.0015 6.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0561 -51.5405 -54.8208 -1.2017 -0.0041 -0.0013

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