GENERAL INFO

Title: 000265773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO6
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: -852.143163916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0317 -3.8655 1.6377 5.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7868 -98.4590 -92.9930 5.9523 -0.6031 -0.0341

JOB |

Energies

Energy Value Units
SCF Done: -852.143154832 Eh
Zero-point correction 0.155109 Eh
Thermal correction to Energy 0.168948 Eh
Thermal correction to Enthalpy 0.169892 Eh
Thermal correction to Gibbs Free Energy 0.112248 Eh
Sum of electronic and zero-point Energies -851.988046 Eh
Sum of electronic and thermal Energies -851.974207 Eh
Sum of electronic and thermal Enthalpies -851.973262 Eh
Sum of electronic and thermal Free Energies -852.030907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0723 -3.9779 -1.2122 5.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4119 -98.4151 -93.0102 -5.9596 -0.0941 0.6734

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