GENERAL INFO

Title: 000223141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O6
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: -946.618436742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7747 -0.8904 -0.6320 3.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3474 -130.3540 -105.4517 0.8815 -2.8570 -6.6057

JOB |

Energies

Energy Value Units
SCF Done: -946.618449143 Eh
Zero-point correction 0.197300 Eh
Thermal correction to Energy 0.214656 Eh
Thermal correction to Enthalpy 0.215600 Eh
Thermal correction to Gibbs Free Energy 0.150274 Eh
Sum of electronic and zero-point Energies -946.421149 Eh
Sum of electronic and thermal Energies -946.403793 Eh
Sum of electronic and thermal Enthalpies -946.402849 Eh
Sum of electronic and thermal Free Energies -946.468175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7647 1.1244 -0.0705 3.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4983 -132.1345 -103.3068 0.7653 4.4097 -0.7575

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