GENERAL INFO

Title: 000079830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -494.624211584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6611 0.7721 -1.0252 4.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8407 -68.3196 -66.1076 -12.1334 -1.6859 -5.2845

JOB |

Energies

Energy Value Units
SCF Done: -494.624169661 Eh
Zero-point correction 0.234288 Eh
Thermal correction to Energy 0.248580 Eh
Thermal correction to Enthalpy 0.249524 Eh
Thermal correction to Gibbs Free Energy 0.190762 Eh
Sum of electronic and zero-point Energies -494.389882 Eh
Sum of electronic and thermal Energies -494.375589 Eh
Sum of electronic and thermal Enthalpies -494.374645 Eh
Sum of electronic and thermal Free Energies -494.433407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6599 0.9263 0.8948 4.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8909 -67.3362 -67.4033 12.4113 -2.9874 5.4891

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