GENERAL INFO

Title: 000000413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 1
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: -533.000567353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5887 -0.9886 -1.2662 2.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6635 -68.0986 -67.8736 -16.9957 0.5897 -1.9899

JOB |

Energies

Energy Value Units
SCF Done: -533.000561719 Eh
Zero-point correction 0.176464 Eh
Thermal correction to Energy 0.186376 Eh
Thermal correction to Enthalpy 0.187320 Eh
Thermal correction to Gibbs Free Energy 0.139975 Eh
Sum of electronic and zero-point Energies -532.824098 Eh
Sum of electronic and thermal Energies -532.814186 Eh
Sum of electronic and thermal Enthalpies -532.813242 Eh
Sum of electronic and thermal Free Energies -532.860586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5824 -0.9412 1.3092 2.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9732 -68.3305 -68.0389 17.2592 -0.0327 1.9118

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