GENERAL INFO

Title: 000002595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152
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: -644.995698611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2858 0.4548 0.0065 4.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6825 -97.0459 -81.7602 -5.9650 -0.0450 0.0336

JOB |

Energies

Energy Value Units
SCF Done: -644.995721879 Eh
Zero-point correction 0.162493 Eh
Thermal correction to Energy 0.174042 Eh
Thermal correction to Enthalpy 0.174986 Eh
Thermal correction to Gibbs Free Energy 0.124824 Eh
Sum of electronic and zero-point Energies -644.833229 Eh
Sum of electronic and thermal Energies -644.821680 Eh
Sum of electronic and thermal Enthalpies -644.820736 Eh
Sum of electronic and thermal Free Energies -644.870898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2927 -0.3849 0.0001 4.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5494 -97.2196 -81.7607 5.3813 0.0056 0.0053

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