GENERAL INFO

Title: 000228160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N6O3
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: -868.620269196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8692 3.4153 2.1833 5.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8160 -114.3753 -92.6660 2.6558 5.5554 -9.5341

JOB |

Energies

Energy Value Units
SCF Done: -868.620298311 Eh
Zero-point correction 0.281746 Eh
Thermal correction to Energy 0.301609 Eh
Thermal correction to Enthalpy 0.302553 Eh
Thermal correction to Gibbs Free Energy 0.231488 Eh
Sum of electronic and zero-point Energies -868.338552 Eh
Sum of electronic and thermal Energies -868.318689 Eh
Sum of electronic and thermal Enthalpies -868.317745 Eh
Sum of electronic and thermal Free Energies -868.388811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6282 -1.7401 2.6362 5.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5559 -102.0844 -104.0638 2.2189 -9.2849 14.1275

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