GENERAL INFO

Title: 000265608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O2
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: -836.512329143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8253 0.7324 -0.0525 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7876 -110.1636 -107.1830 1.9033 0.6584 -2.0859

JOB |

Energies

Energy Value Units
SCF Done: -836.512371629 Eh
Zero-point correction 0.294655 Eh
Thermal correction to Energy 0.313776 Eh
Thermal correction to Enthalpy 0.314720 Eh
Thermal correction to Gibbs Free Energy 0.246981 Eh
Sum of electronic and zero-point Energies -836.217716 Eh
Sum of electronic and thermal Energies -836.198596 Eh
Sum of electronic and thermal Enthalpies -836.197652 Eh
Sum of electronic and thermal Free Energies -836.265391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8402 0.5357 -0.3274 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3883 -111.2705 -106.1646 1.9645 -0.0384 -0.5031

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