GENERAL INFO

Title: 000226755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O3
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: -721.340293107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2011 5.4517 2.7809 6.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5067 -100.0223 -92.2955 12.0577 5.0136 -9.9157

JOB |

Energies

Energy Value Units
SCF Done: -721.340284884 Eh
Zero-point correction 0.185404 Eh
Thermal correction to Energy 0.199623 Eh
Thermal correction to Enthalpy 0.200567 Eh
Thermal correction to Gibbs Free Energy 0.143677 Eh
Sum of electronic and zero-point Energies -721.154881 Eh
Sum of electronic and thermal Energies -721.140662 Eh
Sum of electronic and thermal Enthalpies -721.139718 Eh
Sum of electronic and thermal Free Energies -721.196608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0748 -5.7307 0.0312 6.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0849 -111.3803 -85.8625 5.6828 -0.0211 -0.0313

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