GENERAL INFO

Title: 000286860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O2
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: -547.972491045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0633 -5.9990 0.0003 5.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8035 -73.3630 -63.4746 3.4692 -0.0002 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -547.972488506 Eh
Zero-point correction 0.151526 Eh
Thermal correction to Energy 0.162142 Eh
Thermal correction to Enthalpy 0.163086 Eh
Thermal correction to Gibbs Free Energy 0.115079 Eh
Sum of electronic and zero-point Energies -547.820963 Eh
Sum of electronic and thermal Energies -547.810347 Eh
Sum of electronic and thermal Enthalpies -547.809402 Eh
Sum of electronic and thermal Free Energies -547.857409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1657 5.9970 -0.0003 5.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6901 -74.3241 -63.4744 -3.1372 0.0002 0.0013

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