GENERAL INFO

Title: 000225043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O2
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: -774.044806081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3498 0.5495 0.0059 7.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4646 -97.9977 -94.6578 4.5885 0.0268 0.0181

JOB |

Energies

Energy Value Units
SCF Done: -774.044801786 Eh
Zero-point correction 0.228149 Eh
Thermal correction to Energy 0.243519 Eh
Thermal correction to Enthalpy 0.244463 Eh
Thermal correction to Gibbs Free Energy 0.185806 Eh
Sum of electronic and zero-point Energies -773.816652 Eh
Sum of electronic and thermal Energies -773.801283 Eh
Sum of electronic and thermal Enthalpies -773.800338 Eh
Sum of electronic and thermal Free Energies -773.858996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3418 -0.6476 -0.0083 7.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5903 -97.8984 -94.6579 -4.6148 -0.0320 0.0200

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