GENERAL INFO

Title: 000247257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O2
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: -722.333737194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6162 -71.8263 -97.7029 22.5604 -0.0023 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -722.333718268 Eh
Zero-point correction 0.197336 Eh
Thermal correction to Energy 0.210585 Eh
Thermal correction to Enthalpy 0.211529 Eh
Thermal correction to Gibbs Free Energy 0.156723 Eh
Sum of electronic and zero-point Energies -722.136382 Eh
Sum of electronic and thermal Energies -722.123133 Eh
Sum of electronic and thermal Enthalpies -722.122189 Eh
Sum of electronic and thermal Free Energies -722.176995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5027 -72.9411 -97.7026 23.7558 -0.0023 -0.0006

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