GENERAL INFO

Title: 000282686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O2
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: -660.960061842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7607 0.0965 -0.0004 5.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8529 -82.7040 -83.1946 18.1788 -0.0035 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -660.960061709 Eh
Zero-point correction 0.150821 Eh
Thermal correction to Energy 0.161766 Eh
Thermal correction to Enthalpy 0.162710 Eh
Thermal correction to Gibbs Free Energy 0.113571 Eh
Sum of electronic and zero-point Energies -660.809240 Eh
Sum of electronic and thermal Energies -660.798296 Eh
Sum of electronic and thermal Enthalpies -660.797352 Eh
Sum of electronic and thermal Free Energies -660.846490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7605 0.1064 0.0004 5.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6162 -82.7468 -83.1946 -17.6233 -0.0028 -0.0021

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