GENERAL INFO

Title: 000219956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128506
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: -609.347170751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9565 4.7343 0.7308 6.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1289 -70.0171 -81.3518 -9.9295 0.8294 0.8452

JOB |

Energies

Energy Value Units
SCF Done: -609.347239399 Eh
Zero-point correction 0.199989 Eh
Thermal correction to Energy 0.212729 Eh
Thermal correction to Enthalpy 0.213673 Eh
Thermal correction to Gibbs Free Energy 0.161175 Eh
Sum of electronic and zero-point Energies -609.147251 Eh
Sum of electronic and thermal Energies -609.134511 Eh
Sum of electronic and thermal Enthalpies -609.133567 Eh
Sum of electronic and thermal Free Energies -609.186064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3727 4.4134 0.0146 6.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7821 -68.4972 -81.5496 -10.2704 -0.0490 -0.0268

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