GENERAL INFO

Title: 000260009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159824
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: -588.298657674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6312 -0.2755 -2.1031 2.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1999 -63.8338 -81.7849 7.2428 12.2307 2.5450

JOB |

Energies

Energy Value Units
SCF Done: -588.298649738 Eh
Zero-point correction 0.193631 Eh
Thermal correction to Energy 0.204864 Eh
Thermal correction to Enthalpy 0.205808 Eh
Thermal correction to Gibbs Free Energy 0.156470 Eh
Sum of electronic and zero-point Energies -588.105018 Eh
Sum of electronic and thermal Energies -588.093786 Eh
Sum of electronic and thermal Enthalpies -588.092842 Eh
Sum of electronic and thermal Free Energies -588.142180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9408 -0.8577 1.8104 2.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7006 -62.1242 -78.8984 -8.5500 8.0271 0.9180

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