GENERAL INFO

Title: 000269262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163731
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: -609.317902691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6494 -1.3427 0.9483 2.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5794 -78.3240 -70.6841 -5.3766 -0.8461 4.9139

JOB |

Energies

Energy Value Units
SCF Done: -609.317932089 Eh
Zero-point correction 0.200764 Eh
Thermal correction to Energy 0.213703 Eh
Thermal correction to Enthalpy 0.214648 Eh
Thermal correction to Gibbs Free Energy 0.159733 Eh
Sum of electronic and zero-point Energies -609.117168 Eh
Sum of electronic and thermal Energies -609.104229 Eh
Sum of electronic and thermal Enthalpies -609.103285 Eh
Sum of electronic and thermal Free Energies -609.158199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7010 -0.2294 -1.5742 2.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8908 -68.3547 -81.4656 3.1126 -3.2039 0.6965

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