GENERAL INFO

Title: 000094588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 6 O 2
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: -790.031372564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1535 0.6759 -2.5687 2.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6810 -88.2561 -93.3087 -11.8501 16.2055 3.5319

JOB |

Energies

Energy Value Units
SCF Done: -790.031368024 Eh
Zero-point correction 0.217692 Eh
Thermal correction to Energy 0.232852 Eh
Thermal correction to Enthalpy 0.233796 Eh
Thermal correction to Gibbs Free Energy 0.173531 Eh
Sum of electronic and zero-point Energies -789.813676 Eh
Sum of electronic and thermal Energies -789.798516 Eh
Sum of electronic and thermal Enthalpies -789.797572 Eh
Sum of electronic and thermal Free Energies -789.857837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0870 -0.5285 -2.6060 2.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5175 -88.2119 -94.4504 -10.5515 -16.0193 -3.6200

Report data Creative Commons License
This HTML file Creative Commons License