GENERAL INFO

Title: 000297988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O2
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: -662.207487686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8840 -0.2959 0.0001 0.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4079 -79.8935 -81.7042 6.8125 -0.0021 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -662.207485906 Eh
Zero-point correction 0.172114 Eh
Thermal correction to Energy 0.184144 Eh
Thermal correction to Enthalpy 0.185088 Eh
Thermal correction to Gibbs Free Energy 0.132918 Eh
Sum of electronic and zero-point Energies -662.035372 Eh
Sum of electronic and thermal Energies -662.023342 Eh
Sum of electronic and thermal Enthalpies -662.022398 Eh
Sum of electronic and thermal Free Energies -662.074568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8859 -0.2902 0.0001 0.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6272 -79.9779 -81.7042 -6.7370 -0.0001 0.0009

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