GENERAL INFO

Title: 000093113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 6 O 4
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: -942.633735664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0058 0.0034 0.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6871 -132.9053 -102.3125 -10.9520 -12.9081 5.2601

JOB |

Energies

Energy Value Units
SCF Done: -942.633738406 Eh
Zero-point correction 0.266419 Eh
Thermal correction to Energy 0.286375 Eh
Thermal correction to Enthalpy 0.287320 Eh
Thermal correction to Gibbs Free Energy 0.213352 Eh
Sum of electronic and zero-point Energies -942.367319 Eh
Sum of electronic and thermal Energies -942.347363 Eh
Sum of electronic and thermal Enthalpies -942.346419 Eh
Sum of electronic and thermal Free Energies -942.420386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0058 0.0034 0.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4468 -132.9776 -102.4805 -10.7029 12.7353 -5.2564

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