GENERAL INFO

Title: 000272237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171400
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: -663.431384108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0276 -4.8138 0.1237 4.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0179 -76.0025 -80.9378 27.3578 -5.6419 0.0502

JOB |

Energies

Energy Value Units
SCF Done: -663.431396840 Eh
Zero-point correction 0.194544 Eh
Thermal correction to Energy 0.207555 Eh
Thermal correction to Enthalpy 0.208500 Eh
Thermal correction to Gibbs Free Energy 0.154943 Eh
Sum of electronic and zero-point Energies -663.236853 Eh
Sum of electronic and thermal Energies -663.223842 Eh
Sum of electronic and thermal Enthalpies -663.222897 Eh
Sum of electronic and thermal Free Energies -663.276454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9199 -4.8344 -0.1621 4.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9440 -77.3722 -80.9363 -28.4433 -5.8662 -0.0989

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