GENERAL INFO

Title: 000250709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11N5
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: -470.196758667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0751 -1.7995 1.4995 2.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1757 -63.3670 -58.7604 2.5650 -7.1756 4.4061

JOB |

Energies

Energy Value Units
SCF Done: -470.196800893 Eh
Zero-point correction 0.172500 Eh
Thermal correction to Energy 0.182772 Eh
Thermal correction to Enthalpy 0.183716 Eh
Thermal correction to Gibbs Free Energy 0.135630 Eh
Sum of electronic and zero-point Energies -470.024301 Eh
Sum of electronic and thermal Energies -470.014029 Eh
Sum of electronic and thermal Enthalpies -470.013084 Eh
Sum of electronic and thermal Free Energies -470.061171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1475 -2.2980 -0.2118 2.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9288 -65.5762 -56.0678 -6.8677 -4.4429 0.8195

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