GENERAL INFO

Title: 000231503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2
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: -647.393662874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9794 -0.2936 -1.6686 1.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0277 -73.3345 -88.9897 -3.9899 -0.6896 -0.9808

JOB |

Energies

Energy Value Units
SCF Done: -647.393664330 Eh
Zero-point correction 0.206666 Eh
Thermal correction to Energy 0.219877 Eh
Thermal correction to Enthalpy 0.220821 Eh
Thermal correction to Gibbs Free Energy 0.164076 Eh
Sum of electronic and zero-point Energies -647.186999 Eh
Sum of electronic and thermal Energies -647.173787 Eh
Sum of electronic and thermal Enthalpies -647.172843 Eh
Sum of electronic and thermal Free Energies -647.229588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8961 0.7754 1.5572 1.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1973 -75.1050 -87.1504 3.5051 -1.4407 -5.7457

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