GENERAL INFO

Title: 000283909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N4O2
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: -837.583855837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7066 -3.7519 0.6828 5.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2764 -126.4752 -108.7359 5.1851 5.2077 -1.0406

JOB |

Energies

Energy Value Units
SCF Done: -837.583861892 Eh
Zero-point correction 0.310197 Eh
Thermal correction to Energy 0.330642 Eh
Thermal correction to Enthalpy 0.331586 Eh
Thermal correction to Gibbs Free Energy 0.259985 Eh
Sum of electronic and zero-point Energies -837.273665 Eh
Sum of electronic and thermal Energies -837.253220 Eh
Sum of electronic and thermal Enthalpies -837.252276 Eh
Sum of electronic and thermal Free Energies -837.323877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8297 -3.2570 -1.7332 5.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3077 -125.2982 -110.8021 -7.5620 1.9395 -5.1719

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