GENERAL INFO

Title: 000266529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O3
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: -849.204185287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6909 4.0749 -0.1070 5.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5768 -107.6303 -100.3355 -5.7420 -0.4093 0.7699

JOB |

Energies

Energy Value Units
SCF Done: -849.204165256 Eh
Zero-point correction 0.230863 Eh
Thermal correction to Energy 0.247969 Eh
Thermal correction to Enthalpy 0.248913 Eh
Thermal correction to Gibbs Free Energy 0.185446 Eh
Sum of electronic and zero-point Energies -848.973302 Eh
Sum of electronic and thermal Energies -848.956196 Eh
Sum of electronic and thermal Enthalpies -848.955252 Eh
Sum of electronic and thermal Free Energies -849.018719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8754 3.9017 0.0117 5.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5272 -107.5857 -100.3883 -7.4736 0.0211 0.0227

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