GENERAL INFO

Title: 000232296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N6O
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: -871.832985885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2567 -0.4502 -3.1748 11.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7369 -99.9970 -116.7467 -16.3257 -14.0651 -0.3640

JOB |

Energies

Energy Value Units
SCF Done: -871.832966071 Eh
Zero-point correction 0.322343 Eh
Thermal correction to Energy 0.341790 Eh
Thermal correction to Enthalpy 0.342734 Eh
Thermal correction to Gibbs Free Energy 0.272155 Eh
Sum of electronic and zero-point Energies -871.510623 Eh
Sum of electronic and thermal Energies -871.491176 Eh
Sum of electronic and thermal Enthalpies -871.490232 Eh
Sum of electronic and thermal Free Energies -871.560811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2017 1.1562 3.1906 11.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4565 -101.1803 -116.3047 19.9912 12.1883 -4.0335

Report data Creative Commons License
This HTML file Creative Commons License