GENERAL INFO

Title: 000241432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N4O5
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: -1249.66638354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -5.9099 -0.0102 5.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7671 -124.3817 -153.2359 -0.0054 0.0045 0.0614

JOB |

Energies

Energy Value Units
SCF Done: -1249.66638355 Eh
Zero-point correction 0.288850 Eh
Thermal correction to Energy 0.309110 Eh
Thermal correction to Enthalpy 0.310055 Eh
Thermal correction to Gibbs Free Energy 0.237257 Eh
Sum of electronic and zero-point Energies -1249.377534 Eh
Sum of electronic and thermal Energies -1249.357273 Eh
Sum of electronic and thermal Enthalpies -1249.356329 Eh
Sum of electronic and thermal Free Energies -1249.429127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.9099 0.0031 5.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7673 -124.1425 -153.2360 0.0000 0.0034 0.0019

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