GENERAL INFO

Title: 000275552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173684
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: -643.927566473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6352 -0.6627 -1.1813 6.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4327 -69.9576 -76.4244 -7.7666 0.3348 3.3731

JOB |

Energies

Energy Value Units
SCF Done: -643.927576469 Eh
Zero-point correction 0.149936 Eh
Thermal correction to Energy 0.162439 Eh
Thermal correction to Enthalpy 0.163383 Eh
Thermal correction to Gibbs Free Energy 0.110605 Eh
Sum of electronic and zero-point Energies -643.777640 Eh
Sum of electronic and thermal Energies -643.765138 Eh
Sum of electronic and thermal Enthalpies -643.764193 Eh
Sum of electronic and thermal Free Energies -643.816971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6624 -0.3165 1.1698 6.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3709 -71.3774 -75.2985 8.1955 -1.4268 -3.9710

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