GENERAL INFO

Title: 000211902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125619
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: -799.416172334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5691 1.7091 1.5164 2.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1326 -89.7971 -91.8608 2.3217 -4.9812 0.7628

JOB |

Energies

Energy Value Units
SCF Done: -799.416145221 Eh
Zero-point correction 0.170871 Eh
Thermal correction to Energy 0.184198 Eh
Thermal correction to Enthalpy 0.185142 Eh
Thermal correction to Gibbs Free Energy 0.128217 Eh
Sum of electronic and zero-point Energies -799.245274 Eh
Sum of electronic and thermal Energies -799.231947 Eh
Sum of electronic and thermal Enthalpies -799.231003 Eh
Sum of electronic and thermal Free Energies -799.287928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5871 -1.9014 1.2588 2.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6227 -90.9146 -90.5406 4.6534 3.8281 -1.6375

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