GENERAL INFO

Title: 000277831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177416
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: -662.220349197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0169 1.0866 -0.4229 3.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9711 -90.1749 -81.7359 -5.1949 0.9788 0.6970

JOB |

Energies

Energy Value Units
SCF Done: -662.220331906 Eh
Zero-point correction 0.169829 Eh
Thermal correction to Energy 0.182873 Eh
Thermal correction to Enthalpy 0.183817 Eh
Thermal correction to Gibbs Free Energy 0.129771 Eh
Sum of electronic and zero-point Energies -662.050503 Eh
Sum of electronic and thermal Energies -662.037459 Eh
Sum of electronic and thermal Enthalpies -662.036515 Eh
Sum of electronic and thermal Free Energies -662.090561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8600 1.5111 0.0118 3.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8402 -89.0345 -81.6496 7.1799 -0.0149 0.0323

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