GENERAL INFO

Title: 000289990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182947
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: -548.020492431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7923 7.8320 0.0671 8.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6460 -68.6015 -62.8912 2.7969 0.1648 -0.0696

JOB |

Energies

Energy Value Units
SCF Done: -548.020494186 Eh
Zero-point correction 0.152306 Eh
Thermal correction to Energy 0.163537 Eh
Thermal correction to Enthalpy 0.164481 Eh
Thermal correction to Gibbs Free Energy 0.114536 Eh
Sum of electronic and zero-point Energies -547.868188 Eh
Sum of electronic and thermal Energies -547.856957 Eh
Sum of electronic and thermal Enthalpies -547.856013 Eh
Sum of electronic and thermal Free Energies -547.905958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5814 7.8775 0.0007 8.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3866 -69.2765 -62.8922 2.1520 0.0027 -0.0053

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