GENERAL INFO

Title: 000220478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133402
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: -646.185122911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1944 2.9851 -1.5509 4.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2056 -80.1272 -87.3288 7.1182 -15.0155 6.0708

JOB |

Energies

Energy Value Units
SCF Done: -646.185122511 Eh
Zero-point correction 0.182752 Eh
Thermal correction to Energy 0.196008 Eh
Thermal correction to Enthalpy 0.196952 Eh
Thermal correction to Gibbs Free Energy 0.140221 Eh
Sum of electronic and zero-point Energies -646.002370 Eh
Sum of electronic and thermal Energies -645.989114 Eh
Sum of electronic and thermal Enthalpies -645.988170 Eh
Sum of electronic and thermal Free Energies -646.044902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1926 -0.6060 3.3105 4.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0845 -78.1594 -88.1245 8.0166 14.4591 -3.8518

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