GENERAL INFO

Title: 000252856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158831
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: -924.714024896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9191 1.2408 -3.2071 7.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9668 -109.4120 -99.2832 -13.4924 1.8518 2.2485

JOB |

Energies

Energy Value Units
SCF Done: -924.714024926 Eh
Zero-point correction 0.182532 Eh
Thermal correction to Energy 0.198774 Eh
Thermal correction to Enthalpy 0.199718 Eh
Thermal correction to Gibbs Free Energy 0.133695 Eh
Sum of electronic and zero-point Energies -924.531493 Eh
Sum of electronic and thermal Energies -924.515251 Eh
Sum of electronic and thermal Enthalpies -924.514306 Eh
Sum of electronic and thermal Free Energies -924.580330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9409 1.3020 -3.1351 7.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3097 -109.4282 -99.2254 -13.4559 1.8542 1.8863

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