GENERAL INFO

Title: 000087169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -903.464205907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0158 -0.0442 0.7128 0.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5188 -87.1638 -96.8301 0.4264 12.5161 -6.0660

JOB |

Energies

Energy Value Units
SCF Done: -903.464230339 Eh
Zero-point correction 0.242357 Eh
Thermal correction to Energy 0.259995 Eh
Thermal correction to Enthalpy 0.260939 Eh
Thermal correction to Gibbs Free Energy 0.195494 Eh
Sum of electronic and zero-point Energies -903.221873 Eh
Sum of electronic and thermal Energies -903.204236 Eh
Sum of electronic and thermal Enthalpies -903.203292 Eh
Sum of electronic and thermal Free Energies -903.268736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 0.1034 0.7068 0.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0673 -86.9441 -97.5219 5.0673 -11.3161 6.8777

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