GENERAL INFO

Title: 000233502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O6
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: -925.916374771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5262 3.3162 0.5176 3.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4166 -105.0658 -101.9992 -13.5278 -3.1213 0.7777

JOB |

Energies

Energy Value Units
SCF Done: -925.916301244 Eh
Zero-point correction 0.205810 Eh
Thermal correction to Energy 0.221824 Eh
Thermal correction to Enthalpy 0.222769 Eh
Thermal correction to Gibbs Free Energy 0.161310 Eh
Sum of electronic and zero-point Energies -925.710492 Eh
Sum of electronic and thermal Energies -925.694477 Eh
Sum of electronic and thermal Enthalpies -925.693533 Eh
Sum of electronic and thermal Free Energies -925.754991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4244 3.2423 -1.0260 3.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6668 -104.5337 -102.0801 11.8771 -5.4356 -0.1229

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