GENERAL INFO

Title: 000258903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O6
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: -1004.37725016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9106 3.5791 -2.9882 7.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3425 -135.7894 -107.9914 12.6812 4.2111 10.1333

JOB |

Energies

Energy Value Units
SCF Done: -1004.37725823 Eh
Zero-point correction 0.259731 Eh
Thermal correction to Energy 0.279552 Eh
Thermal correction to Enthalpy 0.280496 Eh
Thermal correction to Gibbs Free Energy 0.208771 Eh
Sum of electronic and zero-point Energies -1004.117527 Eh
Sum of electronic and thermal Energies -1004.097707 Eh
Sum of electronic and thermal Enthalpies -1004.096762 Eh
Sum of electronic and thermal Free Energies -1004.168487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3336 -0.6931 1.5522 7.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4694 -122.3451 -107.1349 -14.3962 -5.7461 6.1575

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