GENERAL INFO

Title: 000211887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8FN3O2
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: -799.411761246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1306 0.3283 -0.5954 1.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7684 -102.5635 -86.3606 -9.3591 6.1459 0.8261

JOB |

Energies

Energy Value Units
SCF Done: -799.411773862 Eh
Zero-point correction 0.170163 Eh
Thermal correction to Energy 0.183798 Eh
Thermal correction to Enthalpy 0.184742 Eh
Thermal correction to Gibbs Free Energy 0.126128 Eh
Sum of electronic and zero-point Energies -799.241611 Eh
Sum of electronic and thermal Energies -799.227976 Eh
Sum of electronic and thermal Enthalpies -799.227031 Eh
Sum of electronic and thermal Free Energies -799.285646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1508 -0.3301 -0.5540 1.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0585 -103.0231 -86.5695 -9.6084 -6.0209 -0.3928

Report data Creative Commons License
This HTML file Creative Commons License