GENERAL INFO

Title: 000289831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183081
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: -720.026128469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4660 1.5213 2.0659 6.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3215 -95.2269 -83.5804 -15.3368 17.1136 3.4649

JOB |

Energies

Energy Value Units
SCF Done: -720.026089770 Eh
Zero-point correction 0.162742 Eh
Thermal correction to Energy 0.175391 Eh
Thermal correction to Enthalpy 0.176335 Eh
Thermal correction to Gibbs Free Energy 0.122523 Eh
Sum of electronic and zero-point Energies -719.863348 Eh
Sum of electronic and thermal Energies -719.850699 Eh
Sum of electronic and thermal Enthalpies -719.849754 Eh
Sum of electronic and thermal Free Energies -719.903567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2733 -1.8676 2.2706 6.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5415 -92.2601 -83.9274 -16.0575 -16.2143 0.1640

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