GENERAL INFO

Title: 000189053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 5 O 5
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: -995.633105300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5286 -0.3493 1.7174 4.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3781 -128.7279 -108.9372 -9.8323 5.7442 -8.0983

JOB |

Energies

Energy Value Units
SCF Done: -995.633115858 Eh
Zero-point correction 0.168908 Eh
Thermal correction to Energy 0.185835 Eh
Thermal correction to Enthalpy 0.186779 Eh
Thermal correction to Gibbs Free Energy 0.121344 Eh
Sum of electronic and zero-point Energies -995.464208 Eh
Sum of electronic and thermal Energies -995.447281 Eh
Sum of electronic and thermal Enthalpies -995.446336 Eh
Sum of electronic and thermal Free Energies -995.511771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5327 1.2604 -1.2034 4.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9636 -128.5019 -105.0617 5.7496 6.7890 -3.4588

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