GENERAL INFO

Title: 000222304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N5O
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: -696.468745472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1328 -3.8378 -0.0031 3.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6166 -83.9830 -92.0042 -4.3258 -0.0125 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -696.468753999 Eh
Zero-point correction 0.180262 Eh
Thermal correction to Energy 0.192326 Eh
Thermal correction to Enthalpy 0.193270 Eh
Thermal correction to Gibbs Free Energy 0.140717 Eh
Sum of electronic and zero-point Energies -696.288492 Eh
Sum of electronic and thermal Energies -696.276428 Eh
Sum of electronic and thermal Enthalpies -696.275484 Eh
Sum of electronic and thermal Free Energies -696.328037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0732 3.8394 0.0031 3.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7787 -83.7715 -92.0042 4.4160 0.0123 -0.0051

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