GENERAL INFO

Title: 000276665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O3
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: -682.066973364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7347 3.2601 0.5379 4.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6857 -89.8266 -80.0528 -0.1080 -0.1025 -1.6953

JOB |

Energies

Energy Value Units
SCF Done: -682.066981786 Eh
Zero-point correction 0.156450 Eh
Thermal correction to Energy 0.169413 Eh
Thermal correction to Enthalpy 0.170357 Eh
Thermal correction to Gibbs Free Energy 0.116068 Eh
Sum of electronic and zero-point Energies -681.910532 Eh
Sum of electronic and thermal Energies -681.897568 Eh
Sum of electronic and thermal Enthalpies -681.896624 Eh
Sum of electronic and thermal Free Energies -681.950914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3717 3.5740 -0.0039 4.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0827 -90.9482 -79.7690 2.1146 0.0284 -0.0131

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