GENERAL INFO

Title: 000288665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O3
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: -642.710077332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0777 2.5460 -0.0002 9.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9847 -80.4476 -74.0290 8.8127 -0.0020 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -642.710078857 Eh
Zero-point correction 0.129501 Eh
Thermal correction to Energy 0.141073 Eh
Thermal correction to Enthalpy 0.142017 Eh
Thermal correction to Gibbs Free Energy 0.091143 Eh
Sum of electronic and zero-point Energies -642.580578 Eh
Sum of electronic and thermal Energies -642.569006 Eh
Sum of electronic and thermal Enthalpies -642.568062 Eh
Sum of electronic and thermal Free Energies -642.618935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1491 -2.2762 0.0002 9.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4272 -80.7561 -74.0288 -8.8419 0.0013 0.0004

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