GENERAL INFO

Title: 000206247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124153
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: -531.499181485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9601 4.5480 3.0586 6.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4763 -71.9678 -72.0173 -9.4499 -7.0727 -1.0042

JOB |

Energies

Energy Value Units
SCF Done: -531.499098595 Eh
Zero-point correction 0.220004 Eh
Thermal correction to Energy 0.230401 Eh
Thermal correction to Enthalpy 0.231345 Eh
Thermal correction to Gibbs Free Energy 0.183887 Eh
Sum of electronic and zero-point Energies -531.279094 Eh
Sum of electronic and thermal Energies -531.268698 Eh
Sum of electronic and thermal Enthalpies -531.267753 Eh
Sum of electronic and thermal Free Energies -531.315212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7189 5.3065 1.9319 6.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3383 -74.2889 -71.3840 -12.2090 -4.7274 -1.0316

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