GENERAL INFO

Title: 000226067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O3
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: -604.792725961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6731 -1.3094 -0.2586 2.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1295 -79.2552 -63.1604 10.8656 -0.2370 -0.3961

JOB |

Energies

Energy Value Units
SCF Done: -604.792725911 Eh
Zero-point correction 0.127670 Eh
Thermal correction to Energy 0.136562 Eh
Thermal correction to Enthalpy 0.137506 Eh
Thermal correction to Gibbs Free Energy 0.092762 Eh
Sum of electronic and zero-point Energies -604.665055 Eh
Sum of electronic and thermal Energies -604.656164 Eh
Sum of electronic and thermal Enthalpies -604.655220 Eh
Sum of electronic and thermal Free Energies -604.699964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6831 -1.3135 -0.0502 2.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6350 -79.0853 -63.5744 10.5752 -2.2021 2.5574

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