GENERAL INFO

Title: 000242180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O5
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: -1061.89095869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1048 -0.9640 0.4959 1.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0408 -115.9444 -136.9055 6.5441 -0.1130 -12.7782

JOB |

Energies

Energy Value Units
SCF Done: -1061.89097191 Eh
Zero-point correction 0.223017 Eh
Thermal correction to Energy 0.241793 Eh
Thermal correction to Enthalpy 0.242737 Eh
Thermal correction to Gibbs Free Energy 0.174417 Eh
Sum of electronic and zero-point Energies -1061.667955 Eh
Sum of electronic and thermal Energies -1061.649179 Eh
Sum of electronic and thermal Enthalpies -1061.648235 Eh
Sum of electronic and thermal Free Energies -1061.716555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0857 1.0754 -0.1515 1.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9971 -110.2099 -141.6357 -6.3665 -7.4556 -2.5304

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