GENERAL INFO

Title: 000096416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -531.464364281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -3.3130 0.0001 3.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9804 -75.1111 -79.4307 0.0036 18.2000 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -531.464365165 Eh
Zero-point correction 0.213171 Eh
Thermal correction to Energy 0.227739 Eh
Thermal correction to Enthalpy 0.228683 Eh
Thermal correction to Gibbs Free Energy 0.172305 Eh
Sum of electronic and zero-point Energies -531.251194 Eh
Sum of electronic and thermal Energies -531.236626 Eh
Sum of electronic and thermal Enthalpies -531.235682 Eh
Sum of electronic and thermal Free Energies -531.292060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0020 3.3131 3.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3344 -79.0766 -76.0820 18.1815 0.0065 -0.0001

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