GENERAL INFO

Title: 000291718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O6
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: -924.636670561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6149 3.4880 -2.0398 4.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0490 -112.4880 -103.1100 13.7475 -7.6379 13.5311

JOB |

Energies

Energy Value Units
SCF Done: -924.636658559 Eh
Zero-point correction 0.179224 Eh
Thermal correction to Energy 0.196116 Eh
Thermal correction to Enthalpy 0.197060 Eh
Thermal correction to Gibbs Free Energy 0.132601 Eh
Sum of electronic and zero-point Energies -924.457435 Eh
Sum of electronic and thermal Energies -924.440543 Eh
Sum of electronic and thermal Enthalpies -924.439598 Eh
Sum of electronic and thermal Free Energies -924.504058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7000 4.0266 -0.0083 4.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5467 -123.2102 -93.6617 14.5310 -0.3658 1.3629

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