GENERAL INFO

Title: 000201430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119551
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: -646.210705463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9168 6.4026 2.5074 7.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1506 -73.9682 -87.6498 24.1737 11.0267 0.1405

JOB |

Energies

Energy Value Units
SCF Done: -646.210691670 Eh
Zero-point correction 0.183903 Eh
Thermal correction to Energy 0.196984 Eh
Thermal correction to Enthalpy 0.197928 Eh
Thermal correction to Gibbs Free Energy 0.142263 Eh
Sum of electronic and zero-point Energies -646.026788 Eh
Sum of electronic and thermal Energies -646.013708 Eh
Sum of electronic and thermal Enthalpies -646.012764 Eh
Sum of electronic and thermal Free Energies -646.068429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8932 6.6862 -1.6474 7.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3171 -75.4920 -86.2892 -24.3370 8.5012 -0.4342

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