GENERAL INFO

Title: 000276692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174545
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: -609.330027967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5912 -0.7748 -2.0705 3.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4341 -95.0957 -73.4824 3.5971 1.0315 4.1494

JOB |

Energies

Energy Value Units
SCF Done: -609.330029880 Eh
Zero-point correction 0.204345 Eh
Thermal correction to Energy 0.215175 Eh
Thermal correction to Enthalpy 0.216119 Eh
Thermal correction to Gibbs Free Energy 0.167073 Eh
Sum of electronic and zero-point Energies -609.125685 Eh
Sum of electronic and thermal Energies -609.114855 Eh
Sum of electronic and thermal Enthalpies -609.113911 Eh
Sum of electronic and thermal Free Energies -609.162957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8115 -0.3889 1.8832 3.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2857 -93.0633 -71.8580 -9.3402 -2.7657 -1.3759

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