GENERAL INFO

Title: 000228816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142072
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: -609.344082159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4467 -0.2593 0.2505 1.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0938 -64.2547 -78.5802 -12.9384 -3.0520 0.5519

JOB |

Energies

Energy Value Units
SCF Done: -609.344108328 Eh
Zero-point correction 0.200571 Eh
Thermal correction to Energy 0.213931 Eh
Thermal correction to Enthalpy 0.214875 Eh
Thermal correction to Gibbs Free Energy 0.159380 Eh
Sum of electronic and zero-point Energies -609.143537 Eh
Sum of electronic and thermal Energies -609.130177 Eh
Sum of electronic and thermal Enthalpies -609.129233 Eh
Sum of electronic and thermal Free Energies -609.184729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4698 0.1820 -0.1727 1.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5612 -66.0604 -78.0858 12.9375 4.2914 1.7842

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