GENERAL INFO

Title: 000145106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -319.177246411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5147 -0.0010 -0.0093 6.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4671 -41.5430 -40.8387 0.0019 0.2625 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -319.177246335 Eh
Zero-point correction 0.087432 Eh
Thermal correction to Energy 0.093764 Eh
Thermal correction to Enthalpy 0.094708 Eh
Thermal correction to Gibbs Free Energy 0.056604 Eh
Sum of electronic and zero-point Energies -319.089814 Eh
Sum of electronic and thermal Energies -319.083482 Eh
Sum of electronic and thermal Enthalpies -319.082538 Eh
Sum of electronic and thermal Free Energies -319.120642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5146 -0.0009 0.0418 6.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8109 -41.5430 -40.8364 -0.0019 0.2186 -0.0002

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