GENERAL INFO

Title: 000069172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42581
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: -644.928077812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7861 1.2727 0.0010 5.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0587 -75.5579 -81.9239 -8.5162 0.0035 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -644.928072941 Eh
Zero-point correction 0.161201 Eh
Thermal correction to Energy 0.172540 Eh
Thermal correction to Enthalpy 0.173484 Eh
Thermal correction to Gibbs Free Energy 0.123154 Eh
Sum of electronic and zero-point Energies -644.766872 Eh
Sum of electronic and thermal Energies -644.755533 Eh
Sum of electronic and thermal Enthalpies -644.754589 Eh
Sum of electronic and thermal Free Energies -644.804919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7799 1.3004 0.0010 5.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9823 -75.4942 -81.9239 -8.4160 0.0035 0.0010

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