GENERAL INFO

Title: 000082140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52445
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: -281.200529131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9762 3.9629 -0.0010 4.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8142 -31.7609 -39.5583 -1.5716 0.0027 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -281.200529441 Eh
Zero-point correction 0.085148 Eh
Thermal correction to Energy 0.090129 Eh
Thermal correction to Enthalpy 0.091073 Eh
Thermal correction to Gibbs Free Energy 0.057147 Eh
Sum of electronic and zero-point Energies -281.115381 Eh
Sum of electronic and thermal Energies -281.110400 Eh
Sum of electronic and thermal Enthalpies -281.109456 Eh
Sum of electronic and thermal Free Energies -281.143382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9627 3.9696 0.0010 4.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1371 -32.2983 -39.5583 1.1441 0.0026 0.0005

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