GENERAL INFO

Title: 000255207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3
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: -553.543739936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9230 -0.1557 -0.0037 1.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8789 -74.1956 -81.8681 7.1364 -0.7097 -1.2018

JOB |

Energies

Energy Value Units
SCF Done: -553.543697612 Eh
Zero-point correction 0.234832 Eh
Thermal correction to Energy 0.248430 Eh
Thermal correction to Enthalpy 0.249374 Eh
Thermal correction to Gibbs Free Energy 0.193419 Eh
Sum of electronic and zero-point Energies -553.308866 Eh
Sum of electronic and thermal Energies -553.295268 Eh
Sum of electronic and thermal Enthalpies -553.294324 Eh
Sum of electronic and thermal Free Energies -553.350278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9206 0.1721 -0.0514 1.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7632 -73.8956 -82.0260 7.2299 -0.2397 0.2925

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