GENERAL INFO

Title: 000275958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O3
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: -682.082691063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7097 6.1703 -1.3864 6.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1992 -100.4396 -80.8425 -8.2222 2.3446 5.0402

JOB |

Energies

Energy Value Units
SCF Done: -682.082705338 Eh
Zero-point correction 0.157607 Eh
Thermal correction to Energy 0.171388 Eh
Thermal correction to Enthalpy 0.172332 Eh
Thermal correction to Gibbs Free Energy 0.115992 Eh
Sum of electronic and zero-point Energies -681.925098 Eh
Sum of electronic and thermal Energies -681.911318 Eh
Sum of electronic and thermal Enthalpies -681.910373 Eh
Sum of electronic and thermal Free Energies -681.966714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0148 -6.1842 -0.0275 6.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3184 -104.5451 -79.6578 -5.8323 0.0657 0.0450

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