GENERAL INFO

Title: 000249069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N8
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: -788.281790432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5744 -3.1425 -1.0425 6.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8075 -97.2505 -101.2504 9.7699 21.8034 2.2955

JOB |

Energies

Energy Value Units
SCF Done: -788.281822782 Eh
Zero-point correction 0.242972 Eh
Thermal correction to Energy 0.260737 Eh
Thermal correction to Enthalpy 0.261681 Eh
Thermal correction to Gibbs Free Energy 0.195851 Eh
Sum of electronic and zero-point Energies -788.038851 Eh
Sum of electronic and thermal Energies -788.021086 Eh
Sum of electronic and thermal Enthalpies -788.020141 Eh
Sum of electronic and thermal Free Energies -788.085971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6683 2.6820 1.6462 6.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5435 -93.8588 -100.6559 25.0059 -11.8693 -0.2169

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