GENERAL INFO

Title: 000297003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O6
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: -1001.79637258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1370 -4.0297 0.5231 5.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9171 -98.7413 -116.3683 1.7928 0.0363 2.5294

JOB |

Energies

Energy Value Units
SCF Done: -1001.79637415 Eh
Zero-point correction 0.211403 Eh
Thermal correction to Energy 0.230580 Eh
Thermal correction to Enthalpy 0.231524 Eh
Thermal correction to Gibbs Free Energy 0.162843 Eh
Sum of electronic and zero-point Energies -1001.584971 Eh
Sum of electronic and thermal Energies -1001.565794 Eh
Sum of electronic and thermal Enthalpies -1001.564850 Eh
Sum of electronic and thermal Free Energies -1001.633531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6651 4.3869 0.0571 5.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9807 -100.7633 -115.6854 -6.4312 -1.8674 3.9015

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