GENERAL INFO

Title: 000268205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O3
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: -985.209549032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6255 -1.1612 -0.1889 12.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1211 -103.9565 -125.5089 -3.7499 0.8878 1.6021

JOB |

Energies

Energy Value Units
SCF Done: -985.209559964 Eh
Zero-point correction 0.263716 Eh
Thermal correction to Energy 0.283206 Eh
Thermal correction to Enthalpy 0.284150 Eh
Thermal correction to Gibbs Free Energy 0.214055 Eh
Sum of electronic and zero-point Energies -984.945844 Eh
Sum of electronic and thermal Energies -984.926354 Eh
Sum of electronic and thermal Enthalpies -984.925410 Eh
Sum of electronic and thermal Free Energies -984.995505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5948 1.4687 0.0014 12.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8893 -104.0661 -125.6472 4.6613 0.0158 -0.0008

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