GENERAL INFO

Title: 000206692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N3
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: -477.422995923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0600 -3.1693 0.5833 3.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7564 -66.8607 -67.0696 -4.8598 1.3102 -0.4155

JOB |

Energies

Energy Value Units
SCF Done: -477.422970996 Eh
Zero-point correction 0.221216 Eh
Thermal correction to Energy 0.234108 Eh
Thermal correction to Enthalpy 0.235053 Eh
Thermal correction to Gibbs Free Energy 0.181848 Eh
Sum of electronic and zero-point Energies -477.201755 Eh
Sum of electronic and thermal Energies -477.188863 Eh
Sum of electronic and thermal Enthalpies -477.187918 Eh
Sum of electronic and thermal Free Energies -477.241123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0735 -3.2211 0.0813 3.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6783 -66.8019 -67.2439 5.2056 0.0461 0.1579

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