GENERAL INFO

Title: 000248121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N6O4
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: -1207.94393323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2423 -0.5017 0.6842 6.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9852 -146.6438 -138.3627 -1.4372 4.7938 0.2217

JOB |

Energies

Energy Value Units
SCF Done: -1207.94398634 Eh
Zero-point correction 0.287326 Eh
Thermal correction to Energy 0.309735 Eh
Thermal correction to Enthalpy 0.310679 Eh
Thermal correction to Gibbs Free Energy 0.233703 Eh
Sum of electronic and zero-point Energies -1207.656661 Eh
Sum of electronic and thermal Energies -1207.634252 Eh
Sum of electronic and thermal Enthalpies -1207.633307 Eh
Sum of electronic and thermal Free Energies -1207.710283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2336 -0.9111 -0.0448 6.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1710 -138.7890 -146.4239 -5.2886 -0.1854 -0.1998

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