GENERAL INFO

Title: 000244028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147246
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: -681.989805320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9886 -0.7428 -0.0558 7.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8579 -80.4171 -80.0882 3.1289 0.1599 -0.0147

JOB |

Energies

Energy Value Units
SCF Done: -681.989807419 Eh
Zero-point correction 0.160241 Eh
Thermal correction to Energy 0.171840 Eh
Thermal correction to Enthalpy 0.172784 Eh
Thermal correction to Gibbs Free Energy 0.121197 Eh
Sum of electronic and zero-point Energies -681.829566 Eh
Sum of electronic and thermal Energies -681.817968 Eh
Sum of electronic and thermal Enthalpies -681.817024 Eh
Sum of electronic and thermal Free Energies -681.868611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9970 -0.6610 -0.0007 7.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1731 -80.5218 -80.0878 3.0146 -0.0044 -0.0137

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