GENERAL INFO

Title: 000074765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 2
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: -609.360512014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4358 2.6510 -0.0954 3.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0443 -66.6462 -81.8191 -4.8568 -0.3525 0.0679

JOB |

Energies

Energy Value Units
SCF Done: -609.360499427 Eh
Zero-point correction 0.200445 Eh
Thermal correction to Energy 0.214060 Eh
Thermal correction to Enthalpy 0.215004 Eh
Thermal correction to Gibbs Free Energy 0.160243 Eh
Sum of electronic and zero-point Energies -609.160054 Eh
Sum of electronic and thermal Energies -609.146440 Eh
Sum of electronic and thermal Enthalpies -609.145496 Eh
Sum of electronic and thermal Free Energies -609.200257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3723 2.7096 0.0026 3.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4204 -67.0181 -81.8167 -4.2887 -0.0314 0.0003

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