GENERAL INFO

Title: 000011890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -663.808964351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5987 4.3336 1.7066 4.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7997 -76.9294 -80.5740 -1.0904 3.9106 0.4549

JOB |

Energies

Energy Value Units
SCF Done: -663.808998577 Eh
Zero-point correction 0.139746 Eh
Thermal correction to Energy 0.151518 Eh
Thermal correction to Enthalpy 0.152462 Eh
Thermal correction to Gibbs Free Energy 0.100580 Eh
Sum of electronic and zero-point Energies -663.669252 Eh
Sum of electronic and thermal Energies -663.657481 Eh
Sum of electronic and thermal Enthalpies -663.656537 Eh
Sum of electronic and thermal Free Energies -663.708418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0287 -4.2993 -1.2848 4.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3763 -76.8874 -80.5016 -0.7789 -3.6908 0.7020

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