GENERAL INFO

Title: 000071602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -624.166832286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6566 0.9382 -0.0713 2.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0655 -80.0873 -77.5268 -5.9108 0.4262 -0.3432

JOB |

Energies

Energy Value Units
SCF Done: -624.166843192 Eh
Zero-point correction 0.166243 Eh
Thermal correction to Energy 0.178410 Eh
Thermal correction to Enthalpy 0.179354 Eh
Thermal correction to Gibbs Free Energy 0.125942 Eh
Sum of electronic and zero-point Energies -624.000601 Eh
Sum of electronic and thermal Energies -623.988433 Eh
Sum of electronic and thermal Enthalpies -623.987489 Eh
Sum of electronic and thermal Free Energies -624.040901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6695 0.9027 -0.0254 2.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7162 -80.1874 -77.6314 5.6367 -0.3432 0.5855

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