GENERAL INFO

Title: 000010366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -624.661954318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9488 0.0001 0.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4051 -84.2408 -67.9808 0.0010 -0.0016 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -624.661954317 Eh
Zero-point correction 0.113796 Eh
Thermal correction to Energy 0.124019 Eh
Thermal correction to Enthalpy 0.124963 Eh
Thermal correction to Gibbs Free Energy 0.076966 Eh
Sum of electronic and zero-point Energies -624.548158 Eh
Sum of electronic and thermal Energies -624.537936 Eh
Sum of electronic and thermal Enthalpies -624.536992 Eh
Sum of electronic and thermal Free Energies -624.584989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9488 -0.0001 0.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4050 -84.1930 -67.9808 0.0000 0.0016 0.0010

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