GENERAL INFO

Title: 000193927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 8 O 6
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: -1198.69131167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0166 0.0460 4.1922 4.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9836 -133.0863 -140.4302 -4.6028 0.1104 -0.1230

JOB |

Energies

Energy Value Units
SCF Done: -1198.69118844 Eh
Zero-point correction 0.214547 Eh
Thermal correction to Energy 0.236722 Eh
Thermal correction to Enthalpy 0.237667 Eh
Thermal correction to Gibbs Free Energy 0.155643 Eh
Sum of electronic and zero-point Energies -1198.476642 Eh
Sum of electronic and thermal Energies -1198.454466 Eh
Sum of electronic and thermal Enthalpies -1198.453522 Eh
Sum of electronic and thermal Free Energies -1198.535545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 4.1936 -0.0007 4.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2499 -139.1095 -134.8239 0.0275 2.0286 0.0154

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