GENERAL INFO

Title: 000262517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O
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: -835.025091010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4205 5.7055 -2.3516 12.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3234 -104.0071 -105.3201 20.9514 -1.4155 -2.0329

JOB |

Energies

Energy Value Units
SCF Done: -835.025060751 Eh
Zero-point correction 0.258512 Eh
Thermal correction to Energy 0.274859 Eh
Thermal correction to Enthalpy 0.275803 Eh
Thermal correction to Gibbs Free Energy 0.212187 Eh
Sum of electronic and zero-point Energies -834.766549 Eh
Sum of electronic and thermal Energies -834.750202 Eh
Sum of electronic and thermal Enthalpies -834.749258 Eh
Sum of electronic and thermal Free Energies -834.812874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8058 6.6123 -2.8312 12.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8627 -108.2555 -105.6617 24.6317 -3.9541 -0.7999

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