GENERAL INFO

Title: 000171254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.971669976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4029 2.4995 -0.0002 2.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0524 -45.4401 -75.4867 -9.2413 -0.0018 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -568.971697774 Eh
Zero-point correction 0.147230 Eh
Thermal correction to Energy 0.157233 Eh
Thermal correction to Enthalpy 0.158177 Eh
Thermal correction to Gibbs Free Energy 0.111789 Eh
Sum of electronic and zero-point Energies -568.824468 Eh
Sum of electronic and thermal Energies -568.814465 Eh
Sum of electronic and thermal Enthalpies -568.813521 Eh
Sum of electronic and thermal Free Energies -568.859908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3015 -2.2879 -0.0001 2.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3120 -46.4481 -75.4867 -8.6453 0.0017 0.0033

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