GENERAL INFO

Title: 000250837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155502
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: -643.999832660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0722 -2.5397 4.1230 6.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6860 -74.5796 -78.0917 -2.7366 2.4536 1.9665

JOB |

Energies

Energy Value Units
SCF Done: -643.999837749 Eh
Zero-point correction 0.153393 Eh
Thermal correction to Energy 0.165418 Eh
Thermal correction to Enthalpy 0.166362 Eh
Thermal correction to Gibbs Free Energy 0.113903 Eh
Sum of electronic and zero-point Energies -643.846444 Eh
Sum of electronic and thermal Energies -643.834420 Eh
Sum of electronic and thermal Enthalpies -643.833475 Eh
Sum of electronic and thermal Free Energies -643.885935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8774 -4.2490 -2.6350 6.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4138 -76.7508 -75.9907 -0.6988 -3.4075 -2.9614

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