GENERAL INFO

Title: 000096150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64542
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: -623.047945641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0929 -4.3259 -0.6964 4.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0376 -77.8628 -69.7970 2.6767 1.0566 -2.9370

JOB |

Energies

Energy Value Units
SCF Done: -623.047993737 Eh
Zero-point correction 0.156020 Eh
Thermal correction to Energy 0.167342 Eh
Thermal correction to Enthalpy 0.168286 Eh
Thermal correction to Gibbs Free Energy 0.119067 Eh
Sum of electronic and zero-point Energies -622.891974 Eh
Sum of electronic and thermal Energies -622.880652 Eh
Sum of electronic and thermal Enthalpies -622.879707 Eh
Sum of electronic and thermal Free Energies -622.928926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4566 -4.5648 -0.7875 4.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0253 -78.8436 -69.9512 -0.5388 0.3923 -3.3682

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