GENERAL INFO

Title: 000066877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 2
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: -608.165509454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9912 -7.0164 0.0067 7.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0217 -71.2019 -79.6791 17.7474 -0.0323 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -608.165489614 Eh
Zero-point correction 0.177704 Eh
Thermal correction to Energy 0.189362 Eh
Thermal correction to Enthalpy 0.190306 Eh
Thermal correction to Gibbs Free Energy 0.138587 Eh
Sum of electronic and zero-point Energies -607.987786 Eh
Sum of electronic and thermal Energies -607.976127 Eh
Sum of electronic and thermal Enthalpies -607.975183 Eh
Sum of electronic and thermal Free Energies -608.026903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8245 -7.0379 0.0067 7.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9507 -72.2869 -79.6787 16.7285 -0.0308 0.0097

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