GENERAL INFO

Title: 000137933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -607.875561575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6684 3.1732 1.5310 3.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8303 -79.8807 -83.5390 5.4245 4.3417 1.1569

JOB |

Energies

Energy Value Units
SCF Done: -607.875603935 Eh
Zero-point correction 0.163315 Eh
Thermal correction to Energy 0.174209 Eh
Thermal correction to Enthalpy 0.175153 Eh
Thermal correction to Gibbs Free Energy 0.124418 Eh
Sum of electronic and zero-point Energies -607.712289 Eh
Sum of electronic and thermal Energies -607.701395 Eh
Sum of electronic and thermal Enthalpies -607.700451 Eh
Sum of electronic and thermal Free Energies -607.751186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8753 -3.4751 0.1352 3.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7412 -78.8072 -83.6634 -7.4700 -1.6093 -0.2851

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