GENERAL INFO

Title: 000225223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O3
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: -911.646236960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6615 0.3694 -0.2600 5.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5816 -116.1006 -111.6523 -2.6943 0.4834 -0.1396

JOB |

Energies

Energy Value Units
SCF Done: -911.646236435 Eh
Zero-point correction 0.298453 Eh
Thermal correction to Energy 0.318817 Eh
Thermal correction to Enthalpy 0.319761 Eh
Thermal correction to Gibbs Free Energy 0.248529 Eh
Sum of electronic and zero-point Energies -911.347783 Eh
Sum of electronic and thermal Energies -911.327420 Eh
Sum of electronic and thermal Enthalpies -911.326476 Eh
Sum of electronic and thermal Free Energies -911.397708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6626 0.3634 -0.2462 5.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7933 -116.1113 -111.6483 -2.6131 0.5322 -0.1442

Report data Creative Commons License
This HTML file Creative Commons License