GENERAL INFO

Title: 000251488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O3
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: -720.194639975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7925 -1.5641 -0.2650 6.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0447 -79.1802 -89.9026 -15.3353 0.7256 -1.5559

JOB |

Energies

Energy Value Units
SCF Done: -720.194639672 Eh
Zero-point correction 0.167598 Eh
Thermal correction to Energy 0.180087 Eh
Thermal correction to Enthalpy 0.181031 Eh
Thermal correction to Gibbs Free Energy 0.128659 Eh
Sum of electronic and zero-point Energies -720.027042 Eh
Sum of electronic and thermal Energies -720.014553 Eh
Sum of electronic and thermal Enthalpies -720.013609 Eh
Sum of electronic and thermal Free Energies -720.065981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8111 1.5165 -0.0356 6.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7259 -79.1009 -89.9784 15.8760 0.1738 -0.0922

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