GENERAL INFO

Title: 000280313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O2
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: -606.883679135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7350 2.4289 0.0008 9.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3434 -67.1672 -77.7537 0.3138 0.0077 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -606.883679195 Eh
Zero-point correction 0.156434 Eh
Thermal correction to Energy 0.167132 Eh
Thermal correction to Enthalpy 0.168076 Eh
Thermal correction to Gibbs Free Energy 0.119674 Eh
Sum of electronic and zero-point Energies -606.727245 Eh
Sum of electronic and thermal Energies -606.716547 Eh
Sum of electronic and thermal Enthalpies -606.715603 Eh
Sum of electronic and thermal Free Energies -606.764005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7365 2.4235 -0.0008 9.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6208 -67.1401 -77.7537 -0.2958 0.0067 0.0014

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