GENERAL INFO

Title: 000083458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -646.095516472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2279 -1.9231 -1.4840 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8773 -68.5913 -84.9724 0.1907 1.5033 6.0166

JOB |

Energies

Energy Value Units
SCF Done: -646.095534861 Eh
Zero-point correction 0.181750 Eh
Thermal correction to Energy 0.194643 Eh
Thermal correction to Enthalpy 0.195587 Eh
Thermal correction to Gibbs Free Energy 0.142254 Eh
Sum of electronic and zero-point Energies -645.913785 Eh
Sum of electronic and thermal Energies -645.900892 Eh
Sum of electronic and thermal Enthalpies -645.899948 Eh
Sum of electronic and thermal Free Energies -645.953281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3571 1.7599 1.4868 3.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7965 -68.7911 -84.9995 -0.3539 -1.8483 5.8748

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