GENERAL INFO

Title: 000170127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 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: -797.197258898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8757 -3.0733 1.9694 6.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2639 -105.4427 -102.2401 10.4230 -10.0289 -8.8001

JOB |

Energies

Energy Value Units
SCF Done: -797.197211627 Eh
Zero-point correction 0.266129 Eh
Thermal correction to Energy 0.284046 Eh
Thermal correction to Enthalpy 0.284990 Eh
Thermal correction to Gibbs Free Energy 0.219294 Eh
Sum of electronic and zero-point Energies -796.931083 Eh
Sum of electronic and thermal Energies -796.913166 Eh
Sum of electronic and thermal Enthalpies -796.912222 Eh
Sum of electronic and thermal Free Energies -796.977918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7370 -5.3879 0.7621 6.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5917 -91.2043 -107.0547 6.8705 -3.9337 -10.3853

Report data Creative Commons License
This HTML file Creative Commons License