GENERAL INFO

Title: 000035230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 5
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: -469.097205147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.2439 -0.0006 3.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8529 -58.2634 -61.1510 0.0003 -0.0061 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -469.097205145 Eh
Zero-point correction 0.151788 Eh
Thermal correction to Energy 0.161269 Eh
Thermal correction to Enthalpy 0.162213 Eh
Thermal correction to Gibbs Free Energy 0.115789 Eh
Sum of electronic and zero-point Energies -468.945417 Eh
Sum of electronic and thermal Energies -468.935936 Eh
Sum of electronic and thermal Enthalpies -468.934992 Eh
Sum of electronic and thermal Free Energies -468.981416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2439 0.0006 3.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8529 -59.1181 -61.1510 0.0000 -0.0061 0.0004

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