GENERAL INFO

Title: 000000484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5032
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: -281.192542483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6467 -3.0924 0.0016 5.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5029 -27.5737 -39.5333 3.6618 0.0029 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -281.192544260 Eh
Zero-point correction 0.084828 Eh
Thermal correction to Energy 0.089967 Eh
Thermal correction to Enthalpy 0.090911 Eh
Thermal correction to Gibbs Free Energy 0.056637 Eh
Sum of electronic and zero-point Energies -281.107716 Eh
Sum of electronic and thermal Energies -281.102578 Eh
Sum of electronic and thermal Enthalpies -281.101634 Eh
Sum of electronic and thermal Free Energies -281.135908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4775 -3.3327 0.0016 5.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9588 -28.2885 -39.5332 4.3793 0.0021 0.0004

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