GENERAL INFO

Title: 000253692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158154
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: -720.126201338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0653 -2.0889 0.1464 2.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6405 -96.2256 -86.9617 1.1797 -1.7945 -0.9492

JOB |

Energies

Energy Value Units
SCF Done: -720.126272198 Eh
Zero-point correction 0.166279 Eh
Thermal correction to Energy 0.179141 Eh
Thermal correction to Enthalpy 0.180086 Eh
Thermal correction to Gibbs Free Energy 0.126374 Eh
Sum of electronic and zero-point Energies -719.959993 Eh
Sum of electronic and thermal Energies -719.947131 Eh
Sum of electronic and thermal Enthalpies -719.946187 Eh
Sum of electronic and thermal Free Energies -719.999898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9129 2.1098 0.4844 2.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1618 -96.2848 -87.1653 3.4961 0.9360 -1.0374

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