GENERAL INFO

Title: 000009262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 N 3
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: -279.974861175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0777 -36.0777 -34.5032 -0.0003 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -279.974838213 Eh
Zero-point correction 0.062758 Eh
Thermal correction to Energy 0.067056 Eh
Thermal correction to Enthalpy 0.068000 Eh
Thermal correction to Gibbs Free Energy 0.035256 Eh
Sum of electronic and zero-point Energies -279.912080 Eh
Sum of electronic and thermal Energies -279.907782 Eh
Sum of electronic and thermal Enthalpies -279.906838 Eh
Sum of electronic and thermal Free Energies -279.939582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0778 -36.0789 -34.5025 0.0000 0.0001 0.0001

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