GENERAL INFO

Title: 000022649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -584.870637665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3460 0.3152 -0.0476 0.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1413 -74.3301 -71.4338 5.5988 -0.9851 7.9755

JOB |

Energies

Energy Value Units
SCF Done: -584.870620212 Eh
Zero-point correction 0.137273 Eh
Thermal correction to Energy 0.147592 Eh
Thermal correction to Enthalpy 0.148536 Eh
Thermal correction to Gibbs Free Energy 0.100749 Eh
Sum of electronic and zero-point Energies -584.733348 Eh
Sum of electronic and thermal Energies -584.723029 Eh
Sum of electronic and thermal Enthalpies -584.722085 Eh
Sum of electronic and thermal Free Energies -584.769871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3419 0.3227 -0.0165 0.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9966 -75.3482 -70.5280 5.5915 -1.3268 7.5231

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