GENERAL INFO

Title: 000291867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O3
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: -642.712407047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7643 0.7582 0.3590 2.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2656 -68.7571 -74.4958 -9.8890 3.7307 1.3159

JOB |

Energies

Energy Value Units
SCF Done: -642.712386285 Eh
Zero-point correction 0.129563 Eh
Thermal correction to Energy 0.141173 Eh
Thermal correction to Enthalpy 0.142117 Eh
Thermal correction to Gibbs Free Energy 0.090938 Eh
Sum of electronic and zero-point Energies -642.582824 Eh
Sum of electronic and thermal Energies -642.571213 Eh
Sum of electronic and thermal Enthalpies -642.570269 Eh
Sum of electronic and thermal Free Energies -642.621449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8650 0.3716 0.0069 2.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7152 -72.1454 -73.9643 13.6017 0.0241 0.0083

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