GENERAL INFO

Title: 000298677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187297
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: -532.930013821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3839 3.8340 0.0956 3.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7089 -69.3897 -73.9253 7.7505 0.3006 -1.3761

JOB |

Energies

Energy Value Units
SCF Done: -532.930005186 Eh
Zero-point correction 0.172486 Eh
Thermal correction to Energy 0.183554 Eh
Thermal correction to Enthalpy 0.184498 Eh
Thermal correction to Gibbs Free Energy 0.134503 Eh
Sum of electronic and zero-point Energies -532.757520 Eh
Sum of electronic and thermal Energies -532.746452 Eh
Sum of electronic and thermal Enthalpies -532.745507 Eh
Sum of electronic and thermal Free Energies -532.795502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5895 3.8013 0.2433 3.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9566 -70.5652 -74.0712 7.0908 0.2903 -1.5476

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