GENERAL INFO

Title: 000278573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6N2O2
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: -719.864859225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8405 0.0004 -0.0079 11.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0346 -86.5335 -93.5161 -0.0005 0.5425 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -719.864859225 Eh
Zero-point correction 0.147538 Eh
Thermal correction to Energy 0.161354 Eh
Thermal correction to Enthalpy 0.162298 Eh
Thermal correction to Gibbs Free Energy 0.106852 Eh
Sum of electronic and zero-point Energies -719.717322 Eh
Sum of electronic and thermal Energies -719.703506 Eh
Sum of electronic and thermal Enthalpies -719.702562 Eh
Sum of electronic and thermal Free Energies -719.758007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8406 0.0000 0.0001 11.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4854 -86.5335 -93.5154 0.0000 0.0000 -0.0002

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