GENERAL INFO

Title: 000298505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O
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: -836.122167239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4917 0.5906 1.0063 6.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5680 -107.0247 -102.5272 -0.6649 5.3903 5.4756

JOB |

Energies

Energy Value Units
SCF Done: -836.122204342 Eh
Zero-point correction 0.277191 Eh
Thermal correction to Energy 0.294984 Eh
Thermal correction to Enthalpy 0.295928 Eh
Thermal correction to Gibbs Free Energy 0.230937 Eh
Sum of electronic and zero-point Energies -835.845014 Eh
Sum of electronic and thermal Energies -835.827221 Eh
Sum of electronic and thermal Enthalpies -835.826277 Eh
Sum of electronic and thermal Free Energies -835.891267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4203 1.4815 0.3004 6.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3408 -99.8963 -110.9334 7.1641 3.6710 -0.7007

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