GENERAL INFO

Title: 000213213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124920
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: -532.955709385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9075 1.6635 -0.5306 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0303 -77.2120 -72.5547 9.1267 4.9916 -0.8136

JOB |

Energies

Energy Value Units
SCF Done: -532.955709856 Eh
Zero-point correction 0.174143 Eh
Thermal correction to Energy 0.184015 Eh
Thermal correction to Enthalpy 0.184959 Eh
Thermal correction to Gibbs Free Energy 0.137730 Eh
Sum of electronic and zero-point Energies -532.781567 Eh
Sum of electronic and thermal Energies -532.771695 Eh
Sum of electronic and thermal Enthalpies -532.770751 Eh
Sum of electronic and thermal Free Energies -532.817980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9413 -1.3229 1.1123 1.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8732 -77.4217 -72.6556 -9.8400 -1.4488 1.0963

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