GENERAL INFO

Title: 000139134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -356.016307261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0017 -3.7930 3.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1848 -56.1955 -41.6591 0.0148 -0.0036 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -356.016304529 Eh
Zero-point correction 0.068590 Eh
Thermal correction to Energy 0.076765 Eh
Thermal correction to Enthalpy 0.077710 Eh
Thermal correction to Gibbs Free Energy 0.035938 Eh
Sum of electronic and zero-point Energies -355.947714 Eh
Sum of electronic and thermal Energies -355.939539 Eh
Sum of electronic and thermal Enthalpies -355.938595 Eh
Sum of electronic and thermal Free Energies -355.980367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0075 3.7929 3.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2060 -56.1743 -42.3445 0.0010 -0.0051 -0.0121

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