GENERAL INFO

Title: 000145899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 3
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: -721.338805312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9361 -0.4705 -2.0496 2.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4900 -86.4314 -85.5641 -6.3101 -1.3308 -0.4271

JOB |

Energies

Energy Value Units
SCF Done: -721.338813493 Eh
Zero-point correction 0.188564 Eh
Thermal correction to Energy 0.201872 Eh
Thermal correction to Enthalpy 0.202816 Eh
Thermal correction to Gibbs Free Energy 0.146875 Eh
Sum of electronic and zero-point Energies -721.150249 Eh
Sum of electronic and thermal Energies -721.136941 Eh
Sum of electronic and thermal Enthalpies -721.135997 Eh
Sum of electronic and thermal Free Energies -721.191939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9131 -0.4979 2.0535 2.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8527 -86.7703 -85.7032 5.9185 -1.0028 0.4670

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