GENERAL INFO

Title: 000011823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -644.944168324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6311 5.7684 -0.0041 5.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2286 -76.0600 -84.9478 -14.2630 0.0129 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -644.944176354 Eh
Zero-point correction 0.163196 Eh
Thermal correction to Energy 0.173902 Eh
Thermal correction to Enthalpy 0.174846 Eh
Thermal correction to Gibbs Free Energy 0.125881 Eh
Sum of electronic and zero-point Energies -644.780980 Eh
Sum of electronic and thermal Energies -644.770274 Eh
Sum of electronic and thermal Enthalpies -644.769330 Eh
Sum of electronic and thermal Free Energies -644.818295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6988 5.7488 0.0041 5.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2096 -75.2761 -84.9479 13.6490 0.0124 -0.0101

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