GENERAL INFO

Title: 000090177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57536
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: -623.096967569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5447 -3.7425 -1.1299 5.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4721 -63.8321 -68.5679 2.3575 -0.8162 -0.5746

JOB |

Energies

Energy Value Units
SCF Done: -623.096968806 Eh
Zero-point correction 0.158205 Eh
Thermal correction to Energy 0.170053 Eh
Thermal correction to Enthalpy 0.170997 Eh
Thermal correction to Gibbs Free Energy 0.119471 Eh
Sum of electronic and zero-point Energies -622.938764 Eh
Sum of electronic and thermal Energies -622.926916 Eh
Sum of electronic and thermal Enthalpies -622.925972 Eh
Sum of electronic and thermal Free Energies -622.977498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5448 3.7869 0.9706 5.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3064 -63.5991 -68.6476 -2.8140 1.3382 -0.5058

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