GENERAL INFO

Title: 000247466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O6
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: -908.685661764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9866 -2.3632 -1.6378 5.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4250 -108.3759 -94.5740 2.4575 2.5258 0.8999

JOB |

Energies

Energy Value Units
SCF Done: -908.685606952 Eh
Zero-point correction 0.191923 Eh
Thermal correction to Energy 0.208805 Eh
Thermal correction to Enthalpy 0.209749 Eh
Thermal correction to Gibbs Free Energy 0.145269 Eh
Sum of electronic and zero-point Energies -908.493684 Eh
Sum of electronic and thermal Energies -908.476802 Eh
Sum of electronic and thermal Enthalpies -908.475857 Eh
Sum of electronic and thermal Free Energies -908.540338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2075 1.5451 1.9016 5.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2294 -104.9610 -98.9677 -0.2017 -5.6609 -5.1779

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