GENERAL INFO

Title: 000245281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5O2
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: -848.858473759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8498 -8.0072 -0.0888 13.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6917 -95.5740 -102.6001 17.6531 -4.0468 -2.8384

JOB |

Energies

Energy Value Units
SCF Done: -848.858505484 Eh
Zero-point correction 0.215104 Eh
Thermal correction to Energy 0.231501 Eh
Thermal correction to Enthalpy 0.232446 Eh
Thermal correction to Gibbs Free Energy 0.170366 Eh
Sum of electronic and zero-point Energies -848.643402 Eh
Sum of electronic and thermal Energies -848.627004 Eh
Sum of electronic and thermal Enthalpies -848.626060 Eh
Sum of electronic and thermal Free Energies -848.688139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1697 7.3713 1.6553 13.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5099 -92.9495 -103.5539 -15.9616 -0.8759 -3.1096

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