GENERAL INFO

Title: 000022680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 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: -699.673765547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2829 -3.5806 0.0078 4.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5159 -71.7248 -73.7053 -17.7743 0.0369 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -699.673768427 Eh
Zero-point correction 0.115851 Eh
Thermal correction to Energy 0.127351 Eh
Thermal correction to Enthalpy 0.128295 Eh
Thermal correction to Gibbs Free Energy 0.076519 Eh
Sum of electronic and zero-point Energies -699.557917 Eh
Sum of electronic and thermal Energies -699.546418 Eh
Sum of electronic and thermal Enthalpies -699.545473 Eh
Sum of electronic and thermal Free Energies -699.597250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2352 3.6106 -0.0064 4.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2353 -71.8386 -73.7054 18.0084 -0.0233 -0.0027

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