GENERAL INFO

Title: 000074451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 6
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: -487.348988690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0864 -0.0013 -0.0004 2.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1848 -51.8166 -64.5392 0.0063 -0.0003 -1.1353

JOB |

Energies

Energy Value Units
SCF Done: -487.348987860 Eh
Zero-point correction 0.188150 Eh
Thermal correction to Energy 0.196737 Eh
Thermal correction to Enthalpy 0.197682 Eh
Thermal correction to Gibbs Free Energy 0.155301 Eh
Sum of electronic and zero-point Energies -487.160837 Eh
Sum of electronic and thermal Energies -487.152250 Eh
Sum of electronic and thermal Enthalpies -487.151306 Eh
Sum of electronic and thermal Free Energies -487.193686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0864 -0.0001 0.0001 2.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3241 -51.7945 -64.5614 0.0004 -0.0001 -1.0031

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