GENERAL INFO

Title: 000292511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4
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: -567.185014329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8587 7.1553 0.0638 7.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2896 -73.4846 -72.9930 22.5570 0.1960 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -567.185006662 Eh
Zero-point correction 0.177178 Eh
Thermal correction to Energy 0.188922 Eh
Thermal correction to Enthalpy 0.189866 Eh
Thermal correction to Gibbs Free Energy 0.138389 Eh
Sum of electronic and zero-point Energies -567.007829 Eh
Sum of electronic and thermal Energies -566.996085 Eh
Sum of electronic and thermal Enthalpies -566.995141 Eh
Sum of electronic and thermal Free Energies -567.046617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7237 7.1893 -0.0088 7.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6366 -75.5693 -72.9929 -23.1549 0.0236 -0.0010

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