GENERAL INFO

Title: 000094723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -609.039888298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2828 -1.0448 0.0000 1.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8508 -69.3179 -88.7335 4.8017 -0.0006 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -609.039888588 Eh
Zero-point correction 0.185012 Eh
Thermal correction to Energy 0.196689 Eh
Thermal correction to Enthalpy 0.197633 Eh
Thermal correction to Gibbs Free Energy 0.145759 Eh
Sum of electronic and zero-point Energies -608.854876 Eh
Sum of electronic and thermal Energies -608.843200 Eh
Sum of electronic and thermal Enthalpies -608.842256 Eh
Sum of electronic and thermal Free Energies -608.894130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 -1.0456 0.0000 1.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8358 -69.4010 -88.7335 -4.8327 -0.0006 0.0018

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