GENERAL INFO

Title: 000289971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12FN5O3
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: -986.341038908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1463 0.1036 -1.0364 1.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4012 -102.7388 -112.1432 5.5282 7.9656 -0.1940

JOB |

Energies

Energy Value Units
SCF Done: -986.341089119 Eh
Zero-point correction 0.231939 Eh
Thermal correction to Energy 0.248588 Eh
Thermal correction to Enthalpy 0.249532 Eh
Thermal correction to Gibbs Free Energy 0.186667 Eh
Sum of electronic and zero-point Energies -986.109150 Eh
Sum of electronic and thermal Energies -986.092502 Eh
Sum of electronic and thermal Enthalpies -986.091557 Eh
Sum of electronic and thermal Free Energies -986.154422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1015 -0.4029 -1.0114 1.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9906 -105.3602 -110.7033 8.4737 4.8420 -4.2960

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