GENERAL INFO

Title: 000294173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO5
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: -815.180797267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9576 -5.2325 2.8572 7.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2821 -89.4291 -93.6632 -13.8227 -2.4805 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -815.180816681 Eh
Zero-point correction 0.157230 Eh
Thermal correction to Energy 0.171217 Eh
Thermal correction to Enthalpy 0.172161 Eh
Thermal correction to Gibbs Free Energy 0.115493 Eh
Sum of electronic and zero-point Energies -815.023587 Eh
Sum of electronic and thermal Energies -815.009600 Eh
Sum of electronic and thermal Enthalpies -815.008656 Eh
Sum of electronic and thermal Free Energies -815.065323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5301 5.9240 -1.9094 7.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4556 -91.8293 -93.3856 13.4744 4.1810 -0.5988

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