GENERAL INFO

Title: 000242434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O
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: -758.946239898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3973 -2.8141 2.3387 11.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4126 -81.2497 -101.1198 -7.9769 6.8903 -0.7102

JOB |

Energies

Energy Value Units
SCF Done: -758.946240256 Eh
Zero-point correction 0.245797 Eh
Thermal correction to Energy 0.262264 Eh
Thermal correction to Enthalpy 0.263208 Eh
Thermal correction to Gibbs Free Energy 0.201439 Eh
Sum of electronic and zero-point Energies -758.700443 Eh
Sum of electronic and thermal Energies -758.683977 Eh
Sum of electronic and thermal Enthalpies -758.683032 Eh
Sum of electronic and thermal Free Energies -758.744801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4334 2.4911 -2.5357 11.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4195 -81.2009 -101.3578 6.9252 -7.8437 -1.0404

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