GENERAL INFO

Title: 000090182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57528
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: -623.090802946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7376 -2.7878 3.4117 8.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4208 -68.5627 -72.9572 4.3389 4.4241 -0.4595

JOB |

Energies

Energy Value Units
SCF Done: -623.090805929 Eh
Zero-point correction 0.158246 Eh
Thermal correction to Energy 0.170049 Eh
Thermal correction to Enthalpy 0.170993 Eh
Thermal correction to Gibbs Free Energy 0.119222 Eh
Sum of electronic and zero-point Energies -622.932560 Eh
Sum of electronic and thermal Energies -622.920757 Eh
Sum of electronic and thermal Enthalpies -622.919812 Eh
Sum of electronic and thermal Free Energies -622.971584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8069 2.7158 -3.3105 8.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5448 -68.7963 -73.0249 -4.9016 -4.2925 -0.2522

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