GENERAL INFO

Title: 000270376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173063
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: -682.098687623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7532 -0.0914 -0.0001 1.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6295 -86.4249 -83.2292 -0.0769 -0.0025 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -682.098680044 Eh
Zero-point correction 0.159799 Eh
Thermal correction to Energy 0.172180 Eh
Thermal correction to Enthalpy 0.173124 Eh
Thermal correction to Gibbs Free Energy 0.119411 Eh
Sum of electronic and zero-point Energies -681.938882 Eh
Sum of electronic and thermal Energies -681.926500 Eh
Sum of electronic and thermal Enthalpies -681.925556 Eh
Sum of electronic and thermal Free Energies -681.979269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7518 -0.1150 0.0001 1.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1705 -86.4152 -83.2290 -0.3889 -0.0018 0.0005

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