GENERAL INFO

Title: 000284182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N4O2
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: -682.913735459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0002 0.0005 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4281 -84.2788 -80.6103 17.1852 -4.9980 2.2124

JOB |

Energies

Energy Value Units
SCF Done: -682.913778205 Eh
Zero-point correction 0.245884 Eh
Thermal correction to Energy 0.260857 Eh
Thermal correction to Enthalpy 0.261801 Eh
Thermal correction to Gibbs Free Energy 0.205143 Eh
Sum of electronic and zero-point Energies -682.667894 Eh
Sum of electronic and thermal Energies -682.652922 Eh
Sum of electronic and thermal Enthalpies -682.651977 Eh
Sum of electronic and thermal Free Energies -682.708635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0002 0.0005 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6739 -82.7695 -79.8704 16.0804 1.1039 -0.1692

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