GENERAL INFO

Title: 000259858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N6O
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: -868.381470728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7373 -1.0411 -0.8509 3.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7166 -95.0565 -115.6394 -7.1935 2.0492 0.6697

JOB |

Energies

Energy Value Units
SCF Done: -868.381469959 Eh
Zero-point correction 0.259125 Eh
Thermal correction to Energy 0.275686 Eh
Thermal correction to Enthalpy 0.276631 Eh
Thermal correction to Gibbs Free Energy 0.214990 Eh
Sum of electronic and zero-point Energies -868.122345 Eh
Sum of electronic and thermal Energies -868.105783 Eh
Sum of electronic and thermal Enthalpies -868.104839 Eh
Sum of electronic and thermal Free Energies -868.166480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7028 1.3352 0.5285 3.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3918 -95.8545 -115.8839 6.0335 -0.5142 -1.2817

Report data Creative Commons License
This HTML file Creative Commons License