GENERAL INFO

Title: 000229720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3
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: -554.746476648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1725 -1.0027 0.9627 2.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8830 -82.5206 -78.3480 -4.1702 6.8756 -1.5149

JOB |

Energies

Energy Value Units
SCF Done: -554.746468961 Eh
Zero-point correction 0.257854 Eh
Thermal correction to Energy 0.271314 Eh
Thermal correction to Enthalpy 0.272258 Eh
Thermal correction to Gibbs Free Energy 0.216605 Eh
Sum of electronic and zero-point Energies -554.488615 Eh
Sum of electronic and thermal Energies -554.475155 Eh
Sum of electronic and thermal Enthalpies -554.474211 Eh
Sum of electronic and thermal Free Energies -554.529864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2005 1.3450 -0.0294 2.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9496 -77.9709 -82.4904 -8.2752 0.4612 1.2872

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