GENERAL INFO

Title: 000232796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135874
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: -755.934444191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6869 -0.3386 1.2128 2.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5371 -78.6815 -89.3434 18.2139 -6.0345 -2.7279

JOB |

Energies

Energy Value Units
SCF Done: -755.934450174 Eh
Zero-point correction 0.137782 Eh
Thermal correction to Energy 0.151576 Eh
Thermal correction to Enthalpy 0.152520 Eh
Thermal correction to Gibbs Free Energy 0.095540 Eh
Sum of electronic and zero-point Energies -755.796668 Eh
Sum of electronic and thermal Energies -755.782874 Eh
Sum of electronic and thermal Enthalpies -755.781930 Eh
Sum of electronic and thermal Free Energies -755.838910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6549 -0.3304 -1.2580 2.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7180 -81.4675 -89.3221 -20.3781 -3.5722 2.1575

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