GENERAL INFO

Title: 000020890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -471.498628855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3372 -0.2444 0.4551 1.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2672 -59.3776 -58.1902 5.3920 -6.8356 -7.6970

JOB |

Energies

Energy Value Units
SCF Done: -471.498656183 Eh
Zero-point correction 0.193936 Eh
Thermal correction to Energy 0.206122 Eh
Thermal correction to Enthalpy 0.207067 Eh
Thermal correction to Gibbs Free Energy 0.156636 Eh
Sum of electronic and zero-point Energies -471.304720 Eh
Sum of electronic and thermal Energies -471.292534 Eh
Sum of electronic and thermal Enthalpies -471.291590 Eh
Sum of electronic and thermal Free Energies -471.342021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3580 -0.4575 0.0427 1.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7329 -52.0449 -65.9905 -8.2951 1.9937 -2.6955

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