GENERAL INFO

Title: 000285160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178246
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: -470.218372854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6257 -6.7520 -1.5871 7.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3723 -65.8154 -59.8063 7.1432 0.4280 0.0642

JOB |

Energies

Energy Value Units
SCF Done: -470.218382103 Eh
Zero-point correction 0.171874 Eh
Thermal correction to Energy 0.182817 Eh
Thermal correction to Enthalpy 0.183762 Eh
Thermal correction to Gibbs Free Energy 0.134580 Eh
Sum of electronic and zero-point Energies -470.046508 Eh
Sum of electronic and thermal Energies -470.035565 Eh
Sum of electronic and thermal Enthalpies -470.034620 Eh
Sum of electronic and thermal Free Energies -470.083802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1579 6.9796 -1.6025 7.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0954 -68.6100 -59.7751 7.7247 -0.5129 0.1452

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