GENERAL INFO

Title: 000220409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N8O4
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: -1013.99022146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0107 0.0279 0.3809 0.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6262 -108.2260 -108.3218 -2.8951 0.0900 -0.0392

JOB |

Energies

Energy Value Units
SCF Done: -1013.99027749 Eh
Zero-point correction 0.275501 Eh
Thermal correction to Energy 0.296227 Eh
Thermal correction to Enthalpy 0.297171 Eh
Thermal correction to Gibbs Free Energy 0.226165 Eh
Sum of electronic and zero-point Energies -1013.714777 Eh
Sum of electronic and thermal Energies -1013.694050 Eh
Sum of electronic and thermal Enthalpies -1013.693106 Eh
Sum of electronic and thermal Free Energies -1013.764112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 -0.0145 -0.3798 0.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3335 -110.5155 -108.4880 5.1943 0.0517 -0.1033

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