GENERAL INFO

Title: 000283476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O2
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: -645.045709383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2406 1.5342 0.0498 1.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2690 -70.3802 -84.7426 -1.2221 0.3458 0.3032

JOB |

Energies

Energy Value Units
SCF Done: -645.045716988 Eh
Zero-point correction 0.163810 Eh
Thermal correction to Energy 0.174659 Eh
Thermal correction to Enthalpy 0.175603 Eh
Thermal correction to Gibbs Free Energy 0.127216 Eh
Sum of electronic and zero-point Energies -644.881907 Eh
Sum of electronic and thermal Energies -644.871058 Eh
Sum of electronic and thermal Enthalpies -644.870114 Eh
Sum of electronic and thermal Free Energies -644.918501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2303 -1.5366 0.0004 1.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1907 -70.4165 -84.7586 1.0431 -0.0042 0.0001

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