GENERAL INFO

Title: 000087571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 4
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: -532.661165144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 1.3617 1.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3388 -79.7303 -67.4473 0.5156 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -532.661190575 Eh
Zero-point correction 0.246769 Eh
Thermal correction to Energy 0.256537 Eh
Thermal correction to Enthalpy 0.257481 Eh
Thermal correction to Gibbs Free Energy 0.212602 Eh
Sum of electronic and zero-point Energies -532.414422 Eh
Sum of electronic and thermal Energies -532.404654 Eh
Sum of electronic and thermal Enthalpies -532.403710 Eh
Sum of electronic and thermal Free Energies -532.448589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 1.3616 1.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3325 -79.7359 -67.5004 0.5014 -0.0001 -0.0001

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