GENERAL INFO

Title: 000257356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N5O2
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: -735.886413089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7909 -6.3698 0.1376 6.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5945 -93.2886 -89.2477 7.2133 -0.9868 0.3563

JOB |

Energies

Energy Value Units
SCF Done: -735.886412028 Eh
Zero-point correction 0.221774 Eh
Thermal correction to Energy 0.236629 Eh
Thermal correction to Enthalpy 0.237574 Eh
Thermal correction to Gibbs Free Energy 0.178272 Eh
Sum of electronic and zero-point Energies -735.664638 Eh
Sum of electronic and thermal Energies -735.649783 Eh
Sum of electronic and thermal Enthalpies -735.648838 Eh
Sum of electronic and thermal Free Energies -735.708141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0325 -6.3360 -0.0835 6.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4329 -92.6985 -89.2331 8.5324 -0.6991 0.0260

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