GENERAL INFO

Title: 000238721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O2
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: -608.180194952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4303 0.4507 -0.4523 4.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1829 -75.7136 -72.2404 -9.9840 0.5727 -3.2040

JOB |

Energies

Energy Value Units
SCF Done: -608.180211208 Eh
Zero-point correction 0.180276 Eh
Thermal correction to Energy 0.192010 Eh
Thermal correction to Enthalpy 0.192954 Eh
Thermal correction to Gibbs Free Energy 0.140945 Eh
Sum of electronic and zero-point Energies -607.999935 Eh
Sum of electronic and thermal Energies -607.988201 Eh
Sum of electronic and thermal Enthalpies -607.987257 Eh
Sum of electronic and thermal Free Energies -608.039267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3785 -0.6828 0.6306 4.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6513 -73.1848 -74.7817 9.2571 3.3915 -4.1818

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