GENERAL INFO

Title: 000280911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N8O2
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: -824.436627490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0525 5.3541 1.7863 5.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7810 -93.4771 -105.7054 -18.8322 -11.9918 2.2831

JOB |

Energies

Energy Value Units
SCF Done: -824.436665475 Eh
Zero-point correction 0.234897 Eh
Thermal correction to Energy 0.252771 Eh
Thermal correction to Enthalpy 0.253715 Eh
Thermal correction to Gibbs Free Energy 0.188674 Eh
Sum of electronic and zero-point Energies -824.201769 Eh
Sum of electronic and thermal Energies -824.183895 Eh
Sum of electronic and thermal Enthalpies -824.182951 Eh
Sum of electronic and thermal Free Energies -824.247991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8040 -5.6229 -0.8400 5.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.6188 -95.2316 -104.7369 -19.1506 6.6945 2.3121

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