GENERAL INFO

Title: 000295681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O3
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: -797.375676525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2829 0.3563 0.9178 3.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1567 -107.8736 -93.8143 18.2723 6.0006 -6.3358

JOB |

Energies

Energy Value Units
SCF Done: -797.375701422 Eh
Zero-point correction 0.200142 Eh
Thermal correction to Energy 0.214106 Eh
Thermal correction to Enthalpy 0.215050 Eh
Thermal correction to Gibbs Free Energy 0.156656 Eh
Sum of electronic and zero-point Energies -797.175559 Eh
Sum of electronic and thermal Energies -797.161596 Eh
Sum of electronic and thermal Enthalpies -797.160651 Eh
Sum of electronic and thermal Free Energies -797.219045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3012 0.4987 0.7737 3.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3737 -109.5786 -92.5858 18.7324 3.8957 -4.5583

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