GENERAL INFO

Title: 000291853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO4
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: -740.030510743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9761 -3.5886 0.1615 6.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7201 -85.3023 -83.1755 19.3408 2.4916 -1.2782

JOB |

Energies

Energy Value Units
SCF Done: -740.030476241 Eh
Zero-point correction 0.153911 Eh
Thermal correction to Energy 0.165574 Eh
Thermal correction to Enthalpy 0.166518 Eh
Thermal correction to Gibbs Free Energy 0.114813 Eh
Sum of electronic and zero-point Energies -739.876565 Eh
Sum of electronic and thermal Energies -739.864902 Eh
Sum of electronic and thermal Enthalpies -739.863958 Eh
Sum of electronic and thermal Free Energies -739.915664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1022 -3.2822 0.9269 6.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2540 -84.5992 -82.8241 19.4650 -2.0290 -0.5863

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