GENERAL INFO

Title: 000298501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O
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: -531.760228144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0556 -4.1370 -0.0056 5.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7535 -52.7270 -75.1001 -10.7970 -0.0034 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -531.760230623 Eh
Zero-point correction 0.153301 Eh
Thermal correction to Energy 0.162758 Eh
Thermal correction to Enthalpy 0.163702 Eh
Thermal correction to Gibbs Free Energy 0.118995 Eh
Sum of electronic and zero-point Energies -531.606930 Eh
Sum of electronic and thermal Energies -531.597473 Eh
Sum of electronic and thermal Enthalpies -531.596529 Eh
Sum of electronic and thermal Free Energies -531.641236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0926 4.1003 0.0061 5.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5089 -52.8758 -75.1000 10.5306 0.0033 0.0142

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