GENERAL INFO

Title: 000262566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O6
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: -1079.23192154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6592 -1.8938 0.9114 7.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8448 -143.1190 -112.7047 -0.6269 5.9218 1.9991

JOB |

Energies

Energy Value Units
SCF Done: -1079.23185450 Eh
Zero-point correction 0.250426 Eh
Thermal correction to Energy 0.269209 Eh
Thermal correction to Enthalpy 0.270153 Eh
Thermal correction to Gibbs Free Energy 0.201256 Eh
Sum of electronic and zero-point Energies -1078.981428 Eh
Sum of electronic and thermal Energies -1078.962646 Eh
Sum of electronic and thermal Enthalpies -1078.961701 Eh
Sum of electronic and thermal Free Energies -1079.030598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7844 -1.5761 -0.0135 7.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3536 -142.4965 -112.4535 -1.5479 3.0687 -4.3813

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