GENERAL INFO

Title: 000287329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2
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: -646.180694564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2471 -2.2927 -1.1433 3.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6069 -80.4391 -84.8900 -13.1318 -3.3725 -4.5216

JOB |

Energies

Energy Value Units
SCF Done: -646.180723521 Eh
Zero-point correction 0.185095 Eh
Thermal correction to Energy 0.197055 Eh
Thermal correction to Enthalpy 0.197999 Eh
Thermal correction to Gibbs Free Energy 0.144071 Eh
Sum of electronic and zero-point Energies -645.995628 Eh
Sum of electronic and thermal Energies -645.983668 Eh
Sum of electronic and thermal Enthalpies -645.982724 Eh
Sum of electronic and thermal Free Energies -646.036653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2575 -2.4351 -0.7656 3.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2607 -81.8148 -83.4365 -13.3675 -1.3666 -4.6333

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