GENERAL INFO

Title: 000296132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N4O2
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: -605.728947109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0015 0.1867 0.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0512 -77.7717 -74.4674 15.8671 0.0701 -0.0306

JOB |

Energies

Energy Value Units
SCF Done: -605.728951284 Eh
Zero-point correction 0.213906 Eh
Thermal correction to Energy 0.229071 Eh
Thermal correction to Enthalpy 0.230015 Eh
Thermal correction to Gibbs Free Energy 0.170628 Eh
Sum of electronic and zero-point Energies -605.515045 Eh
Sum of electronic and thermal Energies -605.499880 Eh
Sum of electronic and thermal Enthalpies -605.498936 Eh
Sum of electronic and thermal Free Energies -605.558323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0004 0.1867 0.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2545 -78.5685 -74.4361 15.1343 0.0005 -0.0010

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