GENERAL INFO

Title: 000296641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O3
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: -643.888704431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3479 0.6653 0.0002 6.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1973 -69.1525 -76.2414 7.2080 -0.0003 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -643.888706443 Eh
Zero-point correction 0.151723 Eh
Thermal correction to Energy 0.163816 Eh
Thermal correction to Enthalpy 0.164760 Eh
Thermal correction to Gibbs Free Energy 0.112207 Eh
Sum of electronic and zero-point Energies -643.736984 Eh
Sum of electronic and thermal Energies -643.724890 Eh
Sum of electronic and thermal Enthalpies -643.723946 Eh
Sum of electronic and thermal Free Energies -643.776500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3403 0.7338 -0.0002 6.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1847 -69.2795 -76.2415 -7.3142 -0.0006 -0.0008

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