GENERAL INFO

Title: 000256099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O4
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: -755.995911038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4289 -4.5277 -0.0005 7.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4183 -74.8467 -86.5227 4.5982 -0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -755.995912184 Eh
Zero-point correction 0.143035 Eh
Thermal correction to Energy 0.154897 Eh
Thermal correction to Enthalpy 0.155841 Eh
Thermal correction to Gibbs Free Energy 0.104186 Eh
Sum of electronic and zero-point Energies -755.852877 Eh
Sum of electronic and thermal Energies -755.841016 Eh
Sum of electronic and thermal Enthalpies -755.840071 Eh
Sum of electronic and thermal Free Energies -755.891726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4083 4.5524 0.0005 7.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6173 -74.7708 -86.5227 -4.4266 0.0008 0.0001

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