GENERAL INFO

Title: 000278502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176920
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: -890.211979213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2060 0.0037 3.9328 5.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7393 -115.2292 -87.5535 -0.0183 -7.9433 0.0204

JOB |

Energies

Energy Value Units
SCF Done: -890.211976387 Eh
Zero-point correction 0.160233 Eh
Thermal correction to Energy 0.173606 Eh
Thermal correction to Enthalpy 0.174550 Eh
Thermal correction to Gibbs Free Energy 0.118878 Eh
Sum of electronic and zero-point Energies -890.051743 Eh
Sum of electronic and thermal Energies -890.038370 Eh
Sum of electronic and thermal Enthalpies -890.037426 Eh
Sum of electronic and thermal Free Energies -890.093099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1744 -0.0131 3.9584 5.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0645 -115.2288 -87.2623 0.0166 -7.5861 -0.1002

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