GENERAL INFO

Title: 000010316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -647.084746486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6776 -0.5768 -1.4775 1.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9570 -91.2989 -82.0453 0.0113 -0.1409 4.2575

JOB |

Energies

Energy Value Units
SCF Done: -647.084760075 Eh
Zero-point correction 0.191672 Eh
Thermal correction to Energy 0.203418 Eh
Thermal correction to Enthalpy 0.204362 Eh
Thermal correction to Gibbs Free Energy 0.152547 Eh
Sum of electronic and zero-point Energies -646.893088 Eh
Sum of electronic and thermal Energies -646.881343 Eh
Sum of electronic and thermal Enthalpies -646.880398 Eh
Sum of electronic and thermal Free Energies -646.932213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6648 1.5915 0.0065 1.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9762 -80.2026 -92.9606 -0.2960 0.0078 -0.0044

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