GENERAL INFO

Title: 000069413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42225
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: -319.185333001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -4.5689 -1.1152 4.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3649 -39.6442 -39.1519 0.0017 -0.0007 -1.7011

JOB |

Energies

Energy Value Units
SCF Done: -319.185332155 Eh
Zero-point correction 0.087405 Eh
Thermal correction to Energy 0.095065 Eh
Thermal correction to Enthalpy 0.096010 Eh
Thermal correction to Gibbs Free Energy 0.054699 Eh
Sum of electronic and zero-point Energies -319.097927 Eh
Sum of electronic and thermal Energies -319.090267 Eh
Sum of electronic and thermal Enthalpies -319.089323 Eh
Sum of electronic and thermal Free Energies -319.130633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 4.5552 1.1702 4.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3649 -40.1826 -39.2507 -0.0016 0.0006 -1.8932

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