GENERAL INFO

Title: 000257347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N4O2
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: -681.865641662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1063 3.8929 0.5278 5.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9865 -81.9341 -83.8643 7.6845 2.2739 -2.3824

JOB |

Energies

Energy Value Units
SCF Done: -681.865652762 Eh
Zero-point correction 0.228047 Eh
Thermal correction to Energy 0.243133 Eh
Thermal correction to Enthalpy 0.244077 Eh
Thermal correction to Gibbs Free Energy 0.186809 Eh
Sum of electronic and zero-point Energies -681.637606 Eh
Sum of electronic and thermal Energies -681.622520 Eh
Sum of electronic and thermal Enthalpies -681.621576 Eh
Sum of electronic and thermal Free Energies -681.678843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1934 3.8041 0.4913 5.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2684 -82.7107 -83.5715 7.4651 1.9680 -2.2595

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