GENERAL INFO

Title: 000266587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192531
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: -946.555477993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7781 -5.5322 0.2222 11.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9331 -111.1030 -103.4345 12.9356 -3.0555 -0.7429

JOB |

Energies

Energy Value Units
SCF Done: -946.555467322 Eh
Zero-point correction 0.196255 Eh
Thermal correction to Energy 0.213963 Eh
Thermal correction to Enthalpy 0.214907 Eh
Thermal correction to Gibbs Free Energy 0.148199 Eh
Sum of electronic and zero-point Energies -946.359212 Eh
Sum of electronic and thermal Energies -946.341504 Eh
Sum of electronic and thermal Enthalpies -946.340560 Eh
Sum of electronic and thermal Free Energies -946.407269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1886 -6.4456 0.5388 11.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6563 -108.2457 -103.4907 11.6654 -3.0642 -0.0580

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