GENERAL INFO

Title: 000140119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73946
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: -281.155825795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4370 -3.8870 0.0026 5.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5083 -36.7801 -36.4870 3.0917 0.0016 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -281.155827178 Eh
Zero-point correction 0.083877 Eh
Thermal correction to Energy 0.088468 Eh
Thermal correction to Enthalpy 0.089413 Eh
Thermal correction to Gibbs Free Energy 0.055994 Eh
Sum of electronic and zero-point Energies -281.071950 Eh
Sum of electronic and thermal Energies -281.067359 Eh
Sum of electronic and thermal Enthalpies -281.066415 Eh
Sum of electronic and thermal Free Energies -281.099833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3109 3.9949 -0.0001 5.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9586 -37.2633 -36.4870 3.3930 0.0006 -0.0008

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