GENERAL INFO

Title: 000231989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O2
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: -797.075975477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0329 2.4349 -5.4467 5.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4378 -92.7285 -100.8700 -0.8967 -0.3500 7.5356

JOB |

Energies

Energy Value Units
SCF Done: -797.075921188 Eh
Zero-point correction 0.259389 Eh
Thermal correction to Energy 0.278687 Eh
Thermal correction to Enthalpy 0.279631 Eh
Thermal correction to Gibbs Free Energy 0.210873 Eh
Sum of electronic and zero-point Energies -796.816532 Eh
Sum of electronic and thermal Energies -796.797234 Eh
Sum of electronic and thermal Enthalpies -796.796290 Eh
Sum of electronic and thermal Free Energies -796.865048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 1.2424 5.8358 5.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4638 -90.0706 -104.6041 0.0621 0.0430 -5.5309

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