GENERAL INFO

Title: 000231499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140027
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: -609.342083336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4353 -3.4652 -0.1842 3.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6656 -68.4160 -79.9629 17.3423 1.4225 -4.7590

JOB |

Energies

Energy Value Units
SCF Done: -609.342075663 Eh
Zero-point correction 0.200247 Eh
Thermal correction to Energy 0.213578 Eh
Thermal correction to Enthalpy 0.214522 Eh
Thermal correction to Gibbs Free Energy 0.160255 Eh
Sum of electronic and zero-point Energies -609.141829 Eh
Sum of electronic and thermal Energies -609.128498 Eh
Sum of electronic and thermal Enthalpies -609.127554 Eh
Sum of electronic and thermal Free Energies -609.181820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2674 3.4781 0.2475 3.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9790 -69.8673 -80.0889 -17.0480 -1.6842 -4.3093

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