GENERAL INFO

Title: 000069595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -318.016119229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8542 -5.7156 -0.0010 7.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0807 -37.2637 -41.6108 9.8676 0.0008 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -318.016127058 Eh
Zero-point correction 0.066246 Eh
Thermal correction to Energy 0.073119 Eh
Thermal correction to Enthalpy 0.074063 Eh
Thermal correction to Gibbs Free Energy 0.035246 Eh
Sum of electronic and zero-point Energies -317.949882 Eh
Sum of electronic and thermal Energies -317.943008 Eh
Sum of electronic and thermal Enthalpies -317.942064 Eh
Sum of electronic and thermal Free Energies -317.980881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5768 -5.0130 0.0010 7.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7070 -40.9822 -41.6107 -9.3954 0.0004 -0.0002

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