GENERAL INFO

Title: 000078035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -281.179468911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3613 2.1042 -0.0005 3.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5685 -28.8682 -39.6806 5.9872 0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -281.179462641 Eh
Zero-point correction 0.085315 Eh
Thermal correction to Energy 0.091086 Eh
Thermal correction to Enthalpy 0.092030 Eh
Thermal correction to Gibbs Free Energy 0.056535 Eh
Sum of electronic and zero-point Energies -281.094147 Eh
Sum of electronic and thermal Energies -281.088376 Eh
Sum of electronic and thermal Enthalpies -281.087432 Eh
Sum of electronic and thermal Free Energies -281.122928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2065 -2.2659 0.0005 3.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9853 -29.8387 -39.6806 -6.1015 -0.0011 0.0000

Report data Creative Commons License
This HTML file Creative Commons License