GENERAL INFO

Title: 000151258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94497
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: -279.937832499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1002 -3.8708 0.8521 4.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9150 -34.1699 -30.2764 3.9415 -0.2333 1.2370

JOB |

Energies

Energy Value Units
SCF Done: -279.937830029 Eh
Zero-point correction 0.059486 Eh
Thermal correction to Energy 0.065913 Eh
Thermal correction to Enthalpy 0.066857 Eh
Thermal correction to Gibbs Free Energy 0.029538 Eh
Sum of electronic and zero-point Energies -279.878344 Eh
Sum of electronic and thermal Energies -279.871917 Eh
Sum of electronic and thermal Enthalpies -279.870973 Eh
Sum of electronic and thermal Free Energies -279.908292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0411 3.8395 1.0463 4.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1150 -34.5016 -30.4121 3.4422 0.5146 -1.5094

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