GENERAL INFO

Title: 000220622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9N5
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: -430.972408363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2124 4.8524 0.6756 7.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6760 -50.0402 -54.3819 5.5007 0.5031 0.0244

JOB |

Energies

Energy Value Units
SCF Done: -430.972388335 Eh
Zero-point correction 0.144117 Eh
Thermal correction to Energy 0.153726 Eh
Thermal correction to Enthalpy 0.154670 Eh
Thermal correction to Gibbs Free Energy 0.108729 Eh
Sum of electronic and zero-point Energies -430.828272 Eh
Sum of electronic and thermal Energies -430.818663 Eh
Sum of electronic and thermal Enthalpies -430.817718 Eh
Sum of electronic and thermal Free Energies -430.863660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1339 4.8533 1.1899 7.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3758 -50.8302 -54.4391 6.7214 1.4979 0.1318

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