GENERAL INFO

Title: 000295979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O3
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: -644.085817765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9881 -2.6513 -0.0001 2.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5340 -68.9843 -78.9292 -20.3189 0.0018 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -644.085805905 Eh
Zero-point correction 0.155451 Eh
Thermal correction to Energy 0.167303 Eh
Thermal correction to Enthalpy 0.168247 Eh
Thermal correction to Gibbs Free Energy 0.116778 Eh
Sum of electronic and zero-point Energies -643.930355 Eh
Sum of electronic and thermal Energies -643.918503 Eh
Sum of electronic and thermal Enthalpies -643.917559 Eh
Sum of electronic and thermal Free Energies -643.969027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0501 -2.6273 0.0001 2.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6581 -70.1669 -78.9290 20.0017 0.0017 -0.0007

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