GENERAL INFO

Title: 000280005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174974
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: -660.974024671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4887 -4.1419 -0.0010 6.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8252 -73.0262 -83.0668 1.0562 0.0030 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -660.974024139 Eh
Zero-point correction 0.151367 Eh
Thermal correction to Energy 0.161952 Eh
Thermal correction to Enthalpy 0.162896 Eh
Thermal correction to Gibbs Free Energy 0.114763 Eh
Sum of electronic and zero-point Energies -660.822657 Eh
Sum of electronic and thermal Energies -660.812072 Eh
Sum of electronic and thermal Enthalpies -660.811128 Eh
Sum of electronic and thermal Free Energies -660.859261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5070 4.1176 0.0002 6.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8516 -73.4462 -83.0668 1.2120 -0.0012 0.0003

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