GENERAL INFO

Title: 000269209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163777
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: -660.969026856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0997 3.8859 -0.0014 3.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6536 -76.9931 -83.1037 -21.4303 0.0049 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -660.969027115 Eh
Zero-point correction 0.151096 Eh
Thermal correction to Energy 0.161730 Eh
Thermal correction to Enthalpy 0.162674 Eh
Thermal correction to Gibbs Free Energy 0.113575 Eh
Sum of electronic and zero-point Energies -660.817931 Eh
Sum of electronic and thermal Energies -660.807297 Eh
Sum of electronic and thermal Enthalpies -660.806353 Eh
Sum of electronic and thermal Free Energies -660.855452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0971 3.8859 0.0014 3.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7045 -76.6172 -83.1037 20.9933 0.0047 -0.0036

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