GENERAL INFO

Title: 000229410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N4O2
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: -723.541515538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0155 -7.8381 -3.3712 8.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5575 -97.9434 -93.6748 -0.0494 -0.0052 -2.2692

JOB |

Energies

Energy Value Units
SCF Done: -723.541513662 Eh
Zero-point correction 0.299984 Eh
Thermal correction to Energy 0.318640 Eh
Thermal correction to Enthalpy 0.319584 Eh
Thermal correction to Gibbs Free Energy 0.252817 Eh
Sum of electronic and zero-point Energies -723.241530 Eh
Sum of electronic and thermal Energies -723.222874 Eh
Sum of electronic and thermal Enthalpies -723.221929 Eh
Sum of electronic and thermal Free Energies -723.288696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 7.7944 3.4710 8.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5573 -98.5098 -93.9712 -0.0037 0.0215 -2.7288

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