GENERAL INFO

Title: 000265610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O2
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: -835.287632765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8003 -0.8349 -0.1794 4.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3498 -108.5749 -105.1258 -2.8118 -0.2758 0.0630

JOB |

Energies

Energy Value Units
SCF Done: -835.287596058 Eh
Zero-point correction 0.273977 Eh
Thermal correction to Energy 0.291443 Eh
Thermal correction to Enthalpy 0.292387 Eh
Thermal correction to Gibbs Free Energy 0.227504 Eh
Sum of electronic and zero-point Energies -835.013620 Eh
Sum of electronic and thermal Energies -834.996153 Eh
Sum of electronic and thermal Enthalpies -834.995209 Eh
Sum of electronic and thermal Free Energies -835.060092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7762 0.9739 -0.0970 4.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6996 -108.3866 -105.2000 -2.7398 -0.0151 -0.5556

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