GENERAL INFO

Title: 000263497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O2
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: -872.063971936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0484 -8.2659 0.0093 8.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6409 -98.6429 -115.6894 34.0799 -0.0240 0.0198

JOB |

Energies

Energy Value Units
SCF Done: -872.063985882 Eh
Zero-point correction 0.253402 Eh
Thermal correction to Energy 0.271520 Eh
Thermal correction to Enthalpy 0.272464 Eh
Thermal correction to Gibbs Free Energy 0.205390 Eh
Sum of electronic and zero-point Energies -871.810584 Eh
Sum of electronic and thermal Energies -871.792466 Eh
Sum of electronic and thermal Enthalpies -871.791522 Eh
Sum of electronic and thermal Free Energies -871.858596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7629 -8.2974 0.0034 8.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2190 -100.6698 -115.6896 33.0123 -0.0092 0.0104

Report data Creative Commons License
This HTML file Creative Commons License