GENERAL INFO

Title: 000292667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N5O5
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: -1304.91130551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0072 -1.7739 -0.0106 9.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1990 -161.3637 -156.2544 -0.6403 0.0261 -0.1973

JOB |

Energies

Energy Value Units
SCF Done: -1304.91130355 Eh
Zero-point correction 0.306496 Eh
Thermal correction to Energy 0.329116 Eh
Thermal correction to Enthalpy 0.330060 Eh
Thermal correction to Gibbs Free Energy 0.251173 Eh
Sum of electronic and zero-point Energies -1304.604807 Eh
Sum of electronic and thermal Energies -1304.582187 Eh
Sum of electronic and thermal Enthalpies -1304.581243 Eh
Sum of electronic and thermal Free Energies -1304.660131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9949 1.8353 -0.0032 9.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4367 -161.3843 -156.2483 0.6899 0.0209 -0.0951

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