GENERAL INFO

Title: 000296426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14FN3O3
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: -878.209877390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1580 -1.7466 2.5676 6.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8631 -99.4374 -108.9707 9.5415 -3.4352 -2.7973

JOB |

Energies

Energy Value Units
SCF Done: -878.209851986 Eh
Zero-point correction 0.241812 Eh
Thermal correction to Energy 0.259040 Eh
Thermal correction to Enthalpy 0.259984 Eh
Thermal correction to Gibbs Free Energy 0.195212 Eh
Sum of electronic and zero-point Energies -877.968040 Eh
Sum of electronic and thermal Energies -877.950812 Eh
Sum of electronic and thermal Enthalpies -877.949868 Eh
Sum of electronic and thermal Free Energies -878.014639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5020 2.1364 -0.8480 6.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6863 -108.9659 -95.9720 2.7858 -8.2721 -2.9616

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