GENERAL INFO

Title: 000083459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55372
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: -646.088913544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4816 -1.1880 -1.1612 2.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3567 -69.6828 -87.3154 3.9891 2.0365 4.1179

JOB |

Energies

Energy Value Units
SCF Done: -646.088907542 Eh
Zero-point correction 0.182556 Eh
Thermal correction to Energy 0.194828 Eh
Thermal correction to Enthalpy 0.195772 Eh
Thermal correction to Gibbs Free Energy 0.144803 Eh
Sum of electronic and zero-point Energies -645.906352 Eh
Sum of electronic and thermal Energies -645.894080 Eh
Sum of electronic and thermal Enthalpies -645.893136 Eh
Sum of electronic and thermal Free Energies -645.944104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5968 -0.8896 -1.1762 2.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4296 -70.7012 -87.2869 3.5361 2.6535 3.7587

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