GENERAL INFO

Title: 000275787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173270
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: -721.266604155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3159 -4.5722 0.0855 9.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9732 -82.6787 -89.4277 -14.2970 -0.0706 -0.0628

JOB |

Energies

Energy Value Units
SCF Done: -721.266602086 Eh
Zero-point correction 0.186447 Eh
Thermal correction to Energy 0.199762 Eh
Thermal correction to Enthalpy 0.200706 Eh
Thermal correction to Gibbs Free Energy 0.144823 Eh
Sum of electronic and zero-point Energies -721.080155 Eh
Sum of electronic and thermal Energies -721.066840 Eh
Sum of electronic and thermal Enthalpies -721.065896 Eh
Sum of electronic and thermal Free Energies -721.121779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3320 -4.5434 0.0011 9.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1931 -82.8252 -89.4268 14.2873 0.0020 -0.0064

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