GENERAL INFO

Title: 000231597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O5
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: -832.210645509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9486 3.3718 -3.7467 6.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2490 -97.4206 -92.8338 2.8604 -4.5417 -6.0760

JOB |

Energies

Energy Value Units
SCF Done: -832.210638586 Eh
Zero-point correction 0.164839 Eh
Thermal correction to Energy 0.179588 Eh
Thermal correction to Enthalpy 0.180533 Eh
Thermal correction to Gibbs Free Energy 0.120371 Eh
Sum of electronic and zero-point Energies -832.045800 Eh
Sum of electronic and thermal Energies -832.031050 Eh
Sum of electronic and thermal Enthalpies -832.030106 Eh
Sum of electronic and thermal Free Energies -832.090268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0744 -3.2855 -3.6882 6.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6548 -97.6902 -93.0144 2.7045 4.4531 5.8474

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