GENERAL INFO

Title: 000211219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O2
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: -795.964729844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0031 1.5967 0.0138 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2602 -93.4703 -101.1577 -5.9075 -0.1013 0.0423

JOB |

Energies

Energy Value Units
SCF Done: -795.964749439 Eh
Zero-point correction 0.241344 Eh
Thermal correction to Energy 0.257919 Eh
Thermal correction to Enthalpy 0.258863 Eh
Thermal correction to Gibbs Free Energy 0.196014 Eh
Sum of electronic and zero-point Energies -795.723405 Eh
Sum of electronic and thermal Energies -795.706831 Eh
Sum of electronic and thermal Enthalpies -795.705887 Eh
Sum of electronic and thermal Free Energies -795.768735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0485 1.5384 -0.0051 2.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8680 -93.9507 -101.1587 5.1771 -0.0092 -0.0132

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