GENERAL INFO

Title: 000230469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O2
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: -624.188819297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9001 0.3272 -0.0208 0.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2762 -78.6533 -80.6977 14.1326 -0.2628 0.5457

JOB |

Energies

Energy Value Units
SCF Done: -624.188827289 Eh
Zero-point correction 0.167431 Eh
Thermal correction to Energy 0.179574 Eh
Thermal correction to Enthalpy 0.180518 Eh
Thermal correction to Gibbs Free Energy 0.127014 Eh
Sum of electronic and zero-point Energies -624.021396 Eh
Sum of electronic and thermal Energies -624.009253 Eh
Sum of electronic and thermal Enthalpies -624.008309 Eh
Sum of electronic and thermal Free Energies -624.061813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9069 -0.3074 -0.0277 0.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9700 -79.2160 -80.7269 13.3606 0.6121 -0.5172

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