GENERAL INFO

Title: 000221795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130497
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: -646.188829466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9275 -3.6087 -0.2655 5.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2886 -79.7300 -82.7526 -10.6241 -4.1688 0.5079

JOB |

Energies

Energy Value Units
SCF Done: -646.188843146 Eh
Zero-point correction 0.183971 Eh
Thermal correction to Energy 0.196965 Eh
Thermal correction to Enthalpy 0.197909 Eh
Thermal correction to Gibbs Free Energy 0.142545 Eh
Sum of electronic and zero-point Energies -646.004872 Eh
Sum of electronic and thermal Energies -645.991878 Eh
Sum of electronic and thermal Enthalpies -645.990934 Eh
Sum of electronic and thermal Free Energies -646.046298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3021 -3.0945 0.6584 5.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8664 -76.3584 -82.8667 -7.1300 -1.4600 -0.3263

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