GENERAL INFO

Title: 000215889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127151
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: -646.189308374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2028 -1.1478 -1.1778 2.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5366 -89.1915 -78.3813 -9.0330 6.8653 6.7766

JOB |

Energies

Energy Value Units
SCF Done: -646.189316323 Eh
Zero-point correction 0.184883 Eh
Thermal correction to Energy 0.197166 Eh
Thermal correction to Enthalpy 0.198110 Eh
Thermal correction to Gibbs Free Energy 0.144674 Eh
Sum of electronic and zero-point Energies -646.004433 Eh
Sum of electronic and thermal Energies -645.992150 Eh
Sum of electronic and thermal Enthalpies -645.991206 Eh
Sum of electronic and thermal Free Energies -646.044643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2276 -0.6416 -1.4942 2.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5636 -92.9726 -75.3148 -10.2272 3.2613 2.0658

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