GENERAL INFO

Title: 000012033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6715
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: -699.711895413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3867 -6.7976 0.0003 7.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8488 -69.8051 -73.6964 6.2488 -0.0052 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -699.711886373 Eh
Zero-point correction 0.116852 Eh
Thermal correction to Energy 0.127133 Eh
Thermal correction to Enthalpy 0.128077 Eh
Thermal correction to Gibbs Free Energy 0.080418 Eh
Sum of electronic and zero-point Energies -699.595034 Eh
Sum of electronic and thermal Energies -699.584754 Eh
Sum of electronic and thermal Enthalpies -699.583810 Eh
Sum of electronic and thermal Free Energies -699.631469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3055 6.8375 0.0003 7.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7245 -69.9048 -73.6963 6.3574 0.0053 -0.0007

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