GENERAL INFO

Title: 000250302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N4
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: -531.521342823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2045 -1.8625 -0.0543 2.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3479 -65.9750 -76.3463 6.9714 -0.4621 1.2013

JOB |

Energies

Energy Value Units
SCF Done: -531.521342610 Eh
Zero-point correction 0.219361 Eh
Thermal correction to Energy 0.231783 Eh
Thermal correction to Enthalpy 0.232727 Eh
Thermal correction to Gibbs Free Energy 0.180624 Eh
Sum of electronic and zero-point Energies -531.301981 Eh
Sum of electronic and thermal Energies -531.289560 Eh
Sum of electronic and thermal Enthalpies -531.288615 Eh
Sum of electronic and thermal Free Energies -531.340719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2266 1.8361 0.0555 2.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3419 -66.3530 -76.3398 -6.5134 0.4799 1.2159

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