GENERAL INFO

Title: 000167944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103212
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: -684.174779670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2858 0.6513 -2.7061 5.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9152 -78.4106 -87.2475 -5.9677 4.0424 0.9258

JOB |

Energies

Energy Value Units
SCF Done: -684.174806613 Eh
Zero-point correction 0.269526 Eh
Thermal correction to Energy 0.286893 Eh
Thermal correction to Enthalpy 0.287837 Eh
Thermal correction to Gibbs Free Energy 0.220843 Eh
Sum of electronic and zero-point Energies -683.905281 Eh
Sum of electronic and thermal Energies -683.887913 Eh
Sum of electronic and thermal Enthalpies -683.886969 Eh
Sum of electronic and thermal Free Energies -683.953964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0736 1.2394 2.8264 5.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8909 -79.5884 -87.3468 5.9237 2.3361 -2.7430

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