GENERAL INFO

Title: 000192425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 4
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: -570.721774281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6167 -0.5705 1.3466 1.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8986 -79.8547 -77.2874 4.2226 2.8733 0.9077

JOB |

Energies

Energy Value Units
SCF Done: -570.721774317 Eh
Zero-point correction 0.250012 Eh
Thermal correction to Energy 0.262420 Eh
Thermal correction to Enthalpy 0.263364 Eh
Thermal correction to Gibbs Free Energy 0.211752 Eh
Sum of electronic and zero-point Energies -570.471762 Eh
Sum of electronic and thermal Energies -570.459354 Eh
Sum of electronic and thermal Enthalpies -570.458410 Eh
Sum of electronic and thermal Free Energies -570.510023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5552 0.4635 1.4130 1.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1380 -79.8425 -77.1348 4.3808 -2.8255 -1.3725

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