GENERAL INFO

Title: 000147262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 3
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: -623.114015980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2246 -0.9838 -0.7009 5.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1898 -82.1441 -65.4449 -9.1033 0.5285 1.6229

JOB |

Energies

Energy Value Units
SCF Done: -623.114021258 Eh
Zero-point correction 0.154640 Eh
Thermal correction to Energy 0.168064 Eh
Thermal correction to Enthalpy 0.169008 Eh
Thermal correction to Gibbs Free Energy 0.112355 Eh
Sum of electronic and zero-point Energies -622.959381 Eh
Sum of electronic and thermal Energies -622.945958 Eh
Sum of electronic and thermal Enthalpies -622.945013 Eh
Sum of electronic and thermal Free Energies -623.001666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2446 -0.9667 0.5606 5.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7065 -82.0660 -65.6599 9.0124 0.9109 -2.4220

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