GENERAL INFO

Title: 000000501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5018
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: -684.219505474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4727 1.4291 -0.4312 3.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0277 -82.5974 -86.4064 -2.3700 -3.9371 -1.3561

JOB |

Energies

Energy Value Units
SCF Done: -684.219510003 Eh
Zero-point correction 0.269462 Eh
Thermal correction to Energy 0.287473 Eh
Thermal correction to Enthalpy 0.288417 Eh
Thermal correction to Gibbs Free Energy 0.219802 Eh
Sum of electronic and zero-point Energies -683.950048 Eh
Sum of electronic and thermal Energies -683.932037 Eh
Sum of electronic and thermal Enthalpies -683.931093 Eh
Sum of electronic and thermal Free Energies -683.999708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4868 -1.4111 -0.3721 3.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3425 -82.6638 -86.2358 -2.1792 4.2328 1.3921

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