GENERAL INFO

Title: 000129978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 2
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: -662.244465897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6207 -3.4688 -3.2221 4.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0214 -81.8768 -82.4671 -11.1876 -7.2926 -0.0928

JOB |

Energies

Energy Value Units
SCF Done: -662.244477959 Eh
Zero-point correction 0.173211 Eh
Thermal correction to Energy 0.185130 Eh
Thermal correction to Enthalpy 0.186074 Eh
Thermal correction to Gibbs Free Energy 0.132020 Eh
Sum of electronic and zero-point Energies -662.071267 Eh
Sum of electronic and thermal Energies -662.059348 Eh
Sum of electronic and thermal Enthalpies -662.058404 Eh
Sum of electronic and thermal Free Energies -662.112458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7625 4.6989 0.3726 4.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8159 -83.0655 -82.0724 13.7205 -0.6454 0.9768

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