GENERAL INFO

Title: 000016134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 6
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: -524.406978725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5190 0.0001 0.0066 0.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5414 -51.4760 -68.4997 -0.0001 -0.0123 0.0222

JOB |

Energies

Energy Value Units
SCF Done: -524.406978735 Eh
Zero-point correction 0.168469 Eh
Thermal correction to Energy 0.179207 Eh
Thermal correction to Enthalpy 0.180151 Eh
Thermal correction to Gibbs Free Energy 0.132056 Eh
Sum of electronic and zero-point Energies -524.238509 Eh
Sum of electronic and thermal Energies -524.227772 Eh
Sum of electronic and thermal Enthalpies -524.226828 Eh
Sum of electronic and thermal Free Energies -524.274923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5189 0.0001 0.0064 0.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6171 -51.4760 -68.4998 -0.0001 -0.0048 0.0078

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