GENERAL INFO

Title: 000260384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O2
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: -721.067766966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0129 3.3274 -0.0225 3.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3406 -91.4574 -90.7351 0.1170 19.2534 0.0738

JOB |

Energies

Energy Value Units
SCF Done: -721.067760955 Eh
Zero-point correction 0.172294 Eh
Thermal correction to Energy 0.185277 Eh
Thermal correction to Enthalpy 0.186221 Eh
Thermal correction to Gibbs Free Energy 0.130191 Eh
Sum of electronic and zero-point Energies -720.895467 Eh
Sum of electronic and thermal Energies -720.882484 Eh
Sum of electronic and thermal Enthalpies -720.881540 Eh
Sum of electronic and thermal Free Energies -720.937570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.0011 -3.3274 3.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8785 -94.1969 -92.3620 19.2671 -0.0015 0.0057

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