GENERAL INFO

Title: 000271120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O5
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: -1063.05337251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3759 0.0790 -0.9519 5.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9695 -128.0136 -126.4694 9.8990 -44.2694 -1.9146

JOB |

Energies

Energy Value Units
SCF Done: -1063.05333480 Eh
Zero-point correction 0.245838 Eh
Thermal correction to Energy 0.264683 Eh
Thermal correction to Enthalpy 0.265627 Eh
Thermal correction to Gibbs Free Energy 0.195447 Eh
Sum of electronic and zero-point Energies -1062.807497 Eh
Sum of electronic and thermal Energies -1062.788652 Eh
Sum of electronic and thermal Enthalpies -1062.787708 Eh
Sum of electronic and thermal Free Energies -1062.857888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4127 0.7166 0.0239 5.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8036 -121.7534 -128.7633 -44.2512 0.2416 -0.0882

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