GENERAL INFO

Title: 000299529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O2
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: -682.959717381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9360 2.2662 0.0905 8.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7862 -76.6783 -89.1893 -4.7389 -0.1485 0.4675

JOB |

Energies

Energy Value Units
SCF Done: -682.959720505 Eh
Zero-point correction 0.166992 Eh
Thermal correction to Energy 0.178778 Eh
Thermal correction to Enthalpy 0.179722 Eh
Thermal correction to Gibbs Free Energy 0.127763 Eh
Sum of electronic and zero-point Energies -682.792728 Eh
Sum of electronic and thermal Energies -682.780942 Eh
Sum of electronic and thermal Enthalpies -682.779998 Eh
Sum of electronic and thermal Free Energies -682.831958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9615 2.1770 -0.0003 8.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0058 -76.4885 -89.2069 -4.0373 0.0089 -0.0067

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