GENERAL INFO

Title: 000233613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138602
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: -643.975100694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4996 -3.5404 -1.5828 7.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7073 -76.0526 -73.3998 15.1527 -4.6148 -0.1292

JOB |

Energies

Energy Value Units
SCF Done: -643.975101205 Eh
Zero-point correction 0.154420 Eh
Thermal correction to Energy 0.166063 Eh
Thermal correction to Enthalpy 0.167008 Eh
Thermal correction to Gibbs Free Energy 0.114461 Eh
Sum of electronic and zero-point Energies -643.820681 Eh
Sum of electronic and thermal Energies -643.809038 Eh
Sum of electronic and thermal Enthalpies -643.808094 Eh
Sum of electronic and thermal Free Energies -643.860641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2047 4.3336 0.0522 7.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9963 -73.2767 -72.0099 12.2779 7.8358 1.5763

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