GENERAL INFO

Title: 000285924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O5
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: -869.083082313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5513 -4.9585 -0.0063 5.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4977 -86.9971 -96.3618 12.4406 0.0115 -0.0284

JOB |

Energies

Energy Value Units
SCF Done: -869.083087249 Eh
Zero-point correction 0.150755 Eh
Thermal correction to Energy 0.163479 Eh
Thermal correction to Enthalpy 0.164423 Eh
Thermal correction to Gibbs Free Energy 0.110988 Eh
Sum of electronic and zero-point Energies -868.932332 Eh
Sum of electronic and thermal Energies -868.919608 Eh
Sum of electronic and thermal Enthalpies -868.918664 Eh
Sum of electronic and thermal Free Energies -868.972099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4778 4.9809 -0.0063 5.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8722 -86.6926 -96.3619 11.6964 -0.0118 0.0285

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