GENERAL INFO

Title: 000244306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O2
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: -609.301798797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2359 -3.0345 3.9095 7.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7541 -92.8819 -73.2606 -7.3304 -5.8962 2.4148

JOB |

Energies

Energy Value Units
SCF Done: -609.301778922 Eh
Zero-point correction 0.197944 Eh
Thermal correction to Energy 0.211612 Eh
Thermal correction to Enthalpy 0.212557 Eh
Thermal correction to Gibbs Free Energy 0.156265 Eh
Sum of electronic and zero-point Energies -609.103835 Eh
Sum of electronic and thermal Energies -609.090167 Eh
Sum of electronic and thermal Enthalpies -609.089222 Eh
Sum of electronic and thermal Free Energies -609.145514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0801 -3.6907 -3.5330 7.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8206 -93.2779 -73.6566 5.4167 -8.2965 1.2254

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