GENERAL INFO

Title: 000027843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 8
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: -554.014374076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2999 -0.5598 -0.2347 4.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3634 -50.2979 -63.9294 -0.6093 0.4326 0.7751

JOB |

Energies

Energy Value Units
SCF Done: -554.014363729 Eh
Zero-point correction 0.099314 Eh
Thermal correction to Energy 0.108721 Eh
Thermal correction to Enthalpy 0.109665 Eh
Thermal correction to Gibbs Free Energy 0.064539 Eh
Sum of electronic and zero-point Energies -553.915050 Eh
Sum of electronic and thermal Energies -553.905643 Eh
Sum of electronic and thermal Enthalpies -553.904698 Eh
Sum of electronic and thermal Free Energies -553.949824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9549 1.7928 0.0028 4.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7785 -51.4551 -64.0067 -3.2492 0.0089 -0.0008

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