GENERAL INFO

Title: 000147597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 4 O 2
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: -605.632811591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8074 -2.5387 0.5468 4.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7554 -73.5985 -72.4322 5.1936 3.1815 -4.1740

JOB |

Energies

Energy Value Units
SCF Done: -605.632837910 Eh
Zero-point correction 0.214125 Eh
Thermal correction to Energy 0.228133 Eh
Thermal correction to Enthalpy 0.229077 Eh
Thermal correction to Gibbs Free Energy 0.171083 Eh
Sum of electronic and zero-point Energies -605.418713 Eh
Sum of electronic and thermal Energies -605.404705 Eh
Sum of electronic and thermal Enthalpies -605.403761 Eh
Sum of electronic and thermal Free Energies -605.461755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9892 1.5670 1.6939 4.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4562 -75.9389 -69.6201 5.0440 -0.0783 1.4111

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