GENERAL INFO

Title: 000081981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52574
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: -644.900541200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7768 6.0962 0.0006 7.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2112 -82.0588 -82.0409 8.3453 -0.0599 -0.0468

JOB |

Energies

Energy Value Units
SCF Done: -644.900548393 Eh
Zero-point correction 0.160913 Eh
Thermal correction to Energy 0.171181 Eh
Thermal correction to Enthalpy 0.172125 Eh
Thermal correction to Gibbs Free Energy 0.124681 Eh
Sum of electronic and zero-point Energies -644.739635 Eh
Sum of electronic and thermal Energies -644.729368 Eh
Sum of electronic and thermal Enthalpies -644.728423 Eh
Sum of electronic and thermal Free Energies -644.775867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8312 6.0622 -0.0054 7.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6386 -81.4871 -82.0408 7.7360 -0.0705 -0.0483

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