GENERAL INFO

Title: 000255046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N8O4
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: -1053.22158543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2255 6.2563 -0.5631 7.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4921 -108.3675 -129.0726 -31.4041 2.6657 -10.7311

JOB |

Energies

Energy Value Units
SCF Done: -1053.22153911 Eh
Zero-point correction 0.298890 Eh
Thermal correction to Energy 0.321810 Eh
Thermal correction to Enthalpy 0.322754 Eh
Thermal correction to Gibbs Free Energy 0.244641 Eh
Sum of electronic and zero-point Energies -1052.922649 Eh
Sum of electronic and thermal Energies -1052.899729 Eh
Sum of electronic and thermal Enthalpies -1052.898785 Eh
Sum of electronic and thermal Free Energies -1052.976898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7772 -6.8855 -1.3574 7.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8924 -123.6716 -127.7870 -8.7000 1.3869 8.6886

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