GENERAL INFO

Title: 000242951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O2
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: -663.440241826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6308 0.0046 -0.1072 3.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7280 -69.2772 -83.6887 5.0485 -0.3374 0.2180

JOB |

Energies

Energy Value Units
SCF Done: -663.440236725 Eh
Zero-point correction 0.194939 Eh
Thermal correction to Energy 0.207885 Eh
Thermal correction to Enthalpy 0.208830 Eh
Thermal correction to Gibbs Free Energy 0.155012 Eh
Sum of electronic and zero-point Energies -663.245298 Eh
Sum of electronic and thermal Energies -663.232351 Eh
Sum of electronic and thermal Enthalpies -663.231407 Eh
Sum of electronic and thermal Free Energies -663.285225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6311 -0.0526 0.0858 3.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9702 -69.4409 -83.7363 5.5973 -0.3939 0.2806

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