GENERAL INFO

Title: 000090070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 1 O 4
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: -700.765871315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -5.5656 -0.0001 5.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6055 -85.8146 -79.0671 0.0031 -0.0006 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -700.765871314 Eh
Zero-point correction 0.124119 Eh
Thermal correction to Energy 0.136239 Eh
Thermal correction to Enthalpy 0.137184 Eh
Thermal correction to Gibbs Free Energy 0.084681 Eh
Sum of electronic and zero-point Energies -700.641752 Eh
Sum of electronic and thermal Energies -700.629632 Eh
Sum of electronic and thermal Enthalpies -700.628688 Eh
Sum of electronic and thermal Free Energies -700.681191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -5.5656 0.0001 5.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6055 -87.3468 -79.0671 -0.0035 -0.0006 0.0004

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