GENERAL INFO

Title: 000241831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N6O
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: -869.528629531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5375 3.9735 0.0586 6.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7397 -94.3463 -116.7728 -0.9517 9.4224 10.7579

JOB |

Energies

Energy Value Units
SCF Done: -869.528615712 Eh
Zero-point correction 0.280868 Eh
Thermal correction to Energy 0.299247 Eh
Thermal correction to Enthalpy 0.300191 Eh
Thermal correction to Gibbs Free Energy 0.233845 Eh
Sum of electronic and zero-point Energies -869.247748 Eh
Sum of electronic and thermal Energies -869.229369 Eh
Sum of electronic and thermal Enthalpies -869.228425 Eh
Sum of electronic and thermal Free Energies -869.294771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5607 -3.9210 -0.4496 6.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0055 -90.7359 -118.9704 1.0677 -10.5083 -6.1724

Report data Creative Commons License
This HTML file Creative Commons License