GENERAL INFO

Title: 000243774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N2O3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -720.423438706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0319 -0.2050 -1.2636 5.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5569 -80.1669 -68.2724 -7.1016 -9.1255 0.5394

JOB |

Energies

Energy Value Units
SCF Done: -720.423433893 Eh
Zero-point correction 0.175151 Eh
Thermal correction to Energy 0.188725 Eh
Thermal correction to Enthalpy 0.189669 Eh
Thermal correction to Gibbs Free Energy 0.133765 Eh
Sum of electronic and zero-point Energies -720.248283 Eh
Sum of electronic and thermal Energies -720.234709 Eh
Sum of electronic and thermal Enthalpies -720.233765 Eh
Sum of electronic and thermal Free Energies -720.289669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6849 0.4057 -0.8799 4.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2246 -71.1894 -79.4302 2.7656 -3.0265 -3.8573

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