GENERAL INFO

Title: 000281150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O2
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: -910.149574150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8036 0.9517 1.3192 2.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5676 -114.1808 -125.2436 4.6059 10.1301 -2.7057

JOB |

Energies

Energy Value Units
SCF Done: -910.149559463 Eh
Zero-point correction 0.262642 Eh
Thermal correction to Energy 0.280140 Eh
Thermal correction to Enthalpy 0.281084 Eh
Thermal correction to Gibbs Free Energy 0.214874 Eh
Sum of electronic and zero-point Energies -909.886917 Eh
Sum of electronic and thermal Energies -909.869420 Eh
Sum of electronic and thermal Enthalpies -909.868476 Eh
Sum of electronic and thermal Free Energies -909.934685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2306 2.0876 -0.1632 2.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6896 -115.1880 -114.4277 18.6647 2.0704 -2.7384

Report data Creative Commons License
This HTML file Creative Commons License