GENERAL INFO

Title: 000276282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O
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: -532.956663587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1694 -1.0612 0.6566 5.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4756 -73.4141 -70.3131 -9.5423 10.0125 -2.2655

JOB |

Energies

Energy Value Units
SCF Done: -532.956708397 Eh
Zero-point correction 0.172804 Eh
Thermal correction to Energy 0.184656 Eh
Thermal correction to Enthalpy 0.185601 Eh
Thermal correction to Gibbs Free Energy 0.134128 Eh
Sum of electronic and zero-point Energies -532.783905 Eh
Sum of electronic and thermal Energies -532.772052 Eh
Sum of electronic and thermal Enthalpies -532.771108 Eh
Sum of electronic and thermal Free Energies -532.822581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2995 0.4367 0.0149 5.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3092 -65.3748 -74.2298 11.5674 -0.0068 -0.0034

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