GENERAL INFO

Title: 000294737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O
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: -588.211367769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9467 3.9799 -1.1213 6.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1403 -83.1893 -75.4813 6.6325 1.3890 -0.4593

JOB |

Energies

Energy Value Units
SCF Done: -588.211368262 Eh
Zero-point correction 0.187319 Eh
Thermal correction to Energy 0.199654 Eh
Thermal correction to Enthalpy 0.200598 Eh
Thermal correction to Gibbs Free Energy 0.149285 Eh
Sum of electronic and zero-point Energies -588.024049 Eh
Sum of electronic and thermal Energies -588.011714 Eh
Sum of electronic and thermal Enthalpies -588.010770 Eh
Sum of electronic and thermal Free Energies -588.062083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9589 3.9503 1.1713 6.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7310 -83.4978 -75.6365 -7.1304 0.9016 0.0281

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