GENERAL INFO

Title: 000298503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O2
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: -684.224970208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3997 -7.7450 0.0039 8.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9917 -91.8735 -90.5829 -13.2118 0.0009 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -684.224900588 Eh
Zero-point correction 0.190039 Eh
Thermal correction to Energy 0.201992 Eh
Thermal correction to Enthalpy 0.202937 Eh
Thermal correction to Gibbs Free Energy 0.151386 Eh
Sum of electronic and zero-point Energies -684.034862 Eh
Sum of electronic and thermal Energies -684.022908 Eh
Sum of electronic and thermal Enthalpies -684.021964 Eh
Sum of electronic and thermal Free Energies -684.073515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7971 -7.9065 0.0004 8.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6600 -93.8830 -90.5815 11.3219 -0.0012 0.0003

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