GENERAL INFO

Title: 000292960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190954
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: -946.618860376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3470 -0.4893 -1.1030 3.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6393 -118.4068 -111.0109 3.1438 7.0751 -0.3963

JOB |

Energies

Energy Value Units
SCF Done: -946.618868759 Eh
Zero-point correction 0.195713 Eh
Thermal correction to Energy 0.213870 Eh
Thermal correction to Enthalpy 0.214814 Eh
Thermal correction to Gibbs Free Energy 0.148505 Eh
Sum of electronic and zero-point Energies -946.423155 Eh
Sum of electronic and thermal Energies -946.404999 Eh
Sum of electronic and thermal Enthalpies -946.404055 Eh
Sum of electronic and thermal Free Energies -946.470363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4067 -0.0035 1.0262 3.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0449 -118.9505 -111.2646 0.1173 -6.4839 -1.1774

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