GENERAL INFO

Title: 000072199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46001
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: -624.104645559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4243 -2.5533 -2.3977 5.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7626 -73.4667 -76.4724 -12.0431 0.5896 -0.7012

JOB |

Energies

Energy Value Units
SCF Done: -624.104601059 Eh
Zero-point correction 0.163596 Eh
Thermal correction to Energy 0.176507 Eh
Thermal correction to Enthalpy 0.177451 Eh
Thermal correction to Gibbs Free Energy 0.122982 Eh
Sum of electronic and zero-point Energies -623.941005 Eh
Sum of electronic and thermal Energies -623.928094 Eh
Sum of electronic and thermal Enthalpies -623.927150 Eh
Sum of electronic and thermal Free Energies -623.981619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4281 3.0664 -1.6834 5.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5680 -73.7878 -76.1990 -11.5159 -3.7093 1.2570

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