GENERAL INFO

Title: 000013628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9884
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: -469.124193800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7662 -0.0008 0.4655 1.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6187 -46.3073 -61.7274 0.0021 1.3008 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -469.124193990 Eh
Zero-point correction 0.152730 Eh
Thermal correction to Energy 0.162454 Eh
Thermal correction to Enthalpy 0.163398 Eh
Thermal correction to Gibbs Free Energy 0.117664 Eh
Sum of electronic and zero-point Energies -468.971464 Eh
Sum of electronic and thermal Energies -468.961740 Eh
Sum of electronic and thermal Enthalpies -468.960796 Eh
Sum of electronic and thermal Free Energies -469.006530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7659 0.0006 0.4668 1.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4832 -46.3073 -61.7430 0.0017 -1.2933 -0.0005

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