GENERAL INFO

Title: 000245518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N6O2
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: -753.188465680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2663 -2.8994 2.3167 3.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0646 -71.5416 -88.3426 13.0054 -11.2101 6.3038

JOB |

Energies

Energy Value Units
SCF Done: -753.188509849 Eh
Zero-point correction 0.234501 Eh
Thermal correction to Energy 0.249799 Eh
Thermal correction to Enthalpy 0.250743 Eh
Thermal correction to Gibbs Free Energy 0.192118 Eh
Sum of electronic and zero-point Energies -752.954009 Eh
Sum of electronic and thermal Energies -752.938711 Eh
Sum of electronic and thermal Enthalpies -752.937767 Eh
Sum of electronic and thermal Free Energies -752.996392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2430 2.3149 2.9110 3.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5782 -69.7519 -90.3628 9.9846 13.4741 -2.1392

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