GENERAL INFO

Title: 000210740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N6O2
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: -945.807898360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7758 3.6763 0.3999 6.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4631 -94.0285 -118.7716 0.6087 1.7379 2.3200

JOB |

Energies

Energy Value Units
SCF Done: -945.807901700 Eh
Zero-point correction 0.300830 Eh
Thermal correction to Energy 0.322268 Eh
Thermal correction to Enthalpy 0.323213 Eh
Thermal correction to Gibbs Free Energy 0.249579 Eh
Sum of electronic and zero-point Energies -945.507071 Eh
Sum of electronic and thermal Energies -945.485633 Eh
Sum of electronic and thermal Enthalpies -945.484689 Eh
Sum of electronic and thermal Free Energies -945.558323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5404 2.4053 -0.0352 6.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5469 -94.4663 -119.0863 -6.3967 -0.2829 -0.0896

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