GENERAL INFO

Title: 000004520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -606.775835424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3367 5.6743 1.9587 8.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3133 -81.4402 -77.1107 -3.3241 0.0684 -1.6171

JOB |

Energies

Energy Value Units
SCF Done: -606.775818031 Eh
Zero-point correction 0.234675 Eh
Thermal correction to Energy 0.248449 Eh
Thermal correction to Enthalpy 0.249393 Eh
Thermal correction to Gibbs Free Energy 0.194539 Eh
Sum of electronic and zero-point Energies -606.541143 Eh
Sum of electronic and thermal Energies -606.527369 Eh
Sum of electronic and thermal Enthalpies -606.526425 Eh
Sum of electronic and thermal Free Energies -606.581279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9796 6.1478 -1.3874 8.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4083 -83.2831 -76.6521 3.6587 -0.0774 0.8051

Report data Creative Commons License
This HTML file Creative Commons License