GENERAL INFO

Title: 000123831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 4 O 2
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: -684.217450468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2988 0.1945 -0.9797 3.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7522 -77.6211 -89.2262 -7.4924 7.3470 -0.8845

JOB |

Energies

Energy Value Units
SCF Done: -684.217417841 Eh
Zero-point correction 0.269856 Eh
Thermal correction to Energy 0.287418 Eh
Thermal correction to Enthalpy 0.288362 Eh
Thermal correction to Gibbs Free Energy 0.222230 Eh
Sum of electronic and zero-point Energies -683.947562 Eh
Sum of electronic and thermal Energies -683.930000 Eh
Sum of electronic and thermal Enthalpies -683.929055 Eh
Sum of electronic and thermal Free Energies -683.995188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2688 0.3634 1.0320 3.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3647 -77.9479 -89.6221 7.9183 6.1400 -0.5862

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