GENERAL INFO

Title: 000228267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO6
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: -890.181539320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9476 5.3827 -1.1847 7.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8191 -108.5207 -97.3834 2.4706 -2.3020 1.8356

JOB |

Energies

Energy Value Units
SCF Done: -890.181584700 Eh
Zero-point correction 0.159976 Eh
Thermal correction to Energy 0.174762 Eh
Thermal correction to Enthalpy 0.175706 Eh
Thermal correction to Gibbs Free Energy 0.115994 Eh
Sum of electronic and zero-point Energies -890.021609 Eh
Sum of electronic and thermal Energies -890.006823 Eh
Sum of electronic and thermal Enthalpies -890.005879 Eh
Sum of electronic and thermal Free Energies -890.065591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5347 -5.8494 -0.2780 7.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4713 -108.6013 -97.0623 0.6979 2.0095 -0.1515

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