GENERAL INFO

Title: 000278610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176818
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: -646.221221821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4459 1.1989 2.4335 2.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3018 -71.8689 -88.3705 -8.4532 6.4735 0.4345

JOB |

Energies

Energy Value Units
SCF Done: -646.221254549 Eh
Zero-point correction 0.186102 Eh
Thermal correction to Energy 0.198063 Eh
Thermal correction to Enthalpy 0.199008 Eh
Thermal correction to Gibbs Free Energy 0.147514 Eh
Sum of electronic and zero-point Energies -646.035152 Eh
Sum of electronic and thermal Energies -646.023191 Eh
Sum of electronic and thermal Enthalpies -646.022247 Eh
Sum of electronic and thermal Free Energies -646.073741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9784 0.3320 -2.5476 2.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5469 -73.6686 -83.3083 11.0144 5.9355 -3.1513

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