GENERAL INFO

Title: 000276785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174469
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: -683.044501199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4006 0.2789 -2.0110 5.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6911 -79.4266 -96.9464 2.2856 -6.3165 2.7358

JOB |

Energies

Energy Value Units
SCF Done: -683.044505225 Eh
Zero-point correction 0.167126 Eh
Thermal correction to Energy 0.179592 Eh
Thermal correction to Enthalpy 0.180536 Eh
Thermal correction to Gibbs Free Energy 0.125870 Eh
Sum of electronic and zero-point Energies -682.877379 Eh
Sum of electronic and thermal Energies -682.864913 Eh
Sum of electronic and thermal Enthalpies -682.863969 Eh
Sum of electronic and thermal Free Energies -682.918635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4580 -1.6135 0.9477 5.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2399 -94.8011 -81.3465 6.4534 -3.6728 6.2515

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