GENERAL INFO

Title: 000242639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O5
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: -1023.82483062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9082 1.2586 0.1661 7.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3034 -112.3967 -122.6465 -9.4119 -0.4244 0.7529

JOB |

Energies

Energy Value Units
SCF Done: -1023.82483068 Eh
Zero-point correction 0.220201 Eh
Thermal correction to Energy 0.237579 Eh
Thermal correction to Enthalpy 0.238523 Eh
Thermal correction to Gibbs Free Energy 0.172677 Eh
Sum of electronic and zero-point Energies -1023.604630 Eh
Sum of electronic and thermal Energies -1023.587251 Eh
Sum of electronic and thermal Enthalpies -1023.586307 Eh
Sum of electronic and thermal Free Energies -1023.652154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9119 1.2482 -0.0066 7.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7494 -112.5010 -122.6991 9.2336 0.1324 0.0332

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