GENERAL INFO

Title: 000298757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O5
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: -1024.97731389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4237 -3.9574 2.4357 4.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9609 -122.0446 -124.6629 8.4944 -2.9866 -0.5216

JOB |

Energies

Energy Value Units
SCF Done: -1024.97730633 Eh
Zero-point correction 0.241030 Eh
Thermal correction to Energy 0.259375 Eh
Thermal correction to Enthalpy 0.260320 Eh
Thermal correction to Gibbs Free Energy 0.191908 Eh
Sum of electronic and zero-point Energies -1024.736276 Eh
Sum of electronic and thermal Energies -1024.717931 Eh
Sum of electronic and thermal Enthalpies -1024.716987 Eh
Sum of electronic and thermal Free Energies -1024.785399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4073 -4.6517 0.0217 4.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9692 -122.1902 -124.5417 -9.0306 -0.0175 -0.0484

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