GENERAL INFO

Title: 000222223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130098
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: -609.297573139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5860 0.5935 1.9901 2.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5915 -71.4322 -77.1554 3.4727 -3.0694 -1.6861

JOB |

Energies

Energy Value Units
SCF Done: -609.297540196 Eh
Zero-point correction 0.200779 Eh
Thermal correction to Energy 0.213619 Eh
Thermal correction to Enthalpy 0.214563 Eh
Thermal correction to Gibbs Free Energy 0.160281 Eh
Sum of electronic and zero-point Energies -609.096761 Eh
Sum of electronic and thermal Energies -609.083921 Eh
Sum of electronic and thermal Enthalpies -609.082977 Eh
Sum of electronic and thermal Free Energies -609.137259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4032 -0.9523 1.8936 2.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4876 -71.7861 -76.8995 2.8282 3.1917 2.6826

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