GENERAL INFO

Title: 000233888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4FN3O2
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: -568.733872190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5980 -1.4346 -0.0006 8.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6862 -56.9094 -57.6795 7.3074 0.0018 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -568.733862269 Eh
Zero-point correction 0.091750 Eh
Thermal correction to Energy 0.100575 Eh
Thermal correction to Enthalpy 0.101519 Eh
Thermal correction to Gibbs Free Energy 0.058273 Eh
Sum of electronic and zero-point Energies -568.642113 Eh
Sum of electronic and thermal Energies -568.633288 Eh
Sum of electronic and thermal Enthalpies -568.632343 Eh
Sum of electronic and thermal Free Energies -568.675589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5176 -1.8533 0.0006 8.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2797 -57.6224 -57.6795 -6.9463 0.0019 0.0005

Report data Creative Commons License
This HTML file Creative Commons License