GENERAL INFO

Title: 000147366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78084
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: -609.145450170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1559 -0.7418 -0.0020 4.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3985 -66.7657 -85.4561 10.4422 0.0053 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -609.145458776 Eh
Zero-point correction 0.187217 Eh
Thermal correction to Energy 0.198748 Eh
Thermal correction to Enthalpy 0.199693 Eh
Thermal correction to Gibbs Free Energy 0.149855 Eh
Sum of electronic and zero-point Energies -608.958242 Eh
Sum of electronic and thermal Energies -608.946710 Eh
Sum of electronic and thermal Enthalpies -608.945766 Eh
Sum of electronic and thermal Free Energies -608.995603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1202 -0.9191 -0.0007 4.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9467 -67.6500 -85.4556 10.9658 0.0020 0.0006

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