GENERAL INFO

Title: 000128082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 6 O 5
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: -1436.55202432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7567 -5.5589 3.4296 6.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8557 -167.5076 -180.9139 -5.0772 13.6771 1.7575

JOB |

Energies

Energy Value Units
SCF Done: -1436.55202162 Eh
Zero-point correction 0.338689 Eh
Thermal correction to Energy 0.364959 Eh
Thermal correction to Enthalpy 0.365903 Eh
Thermal correction to Gibbs Free Energy 0.279035 Eh
Sum of electronic and zero-point Energies -1436.213333 Eh
Sum of electronic and thermal Energies -1436.187062 Eh
Sum of electronic and thermal Enthalpies -1436.186118 Eh
Sum of electronic and thermal Free Energies -1436.272986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7585 -6.5061 -0.5754 6.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7183 -175.3938 -174.7608 -12.2252 7.0268 5.7388

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