GENERAL INFO

Title: 000116998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 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: -980.095102161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2923 1.0210 -1.1673 3.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9230 -110.4922 -100.7583 -0.1285 0.6611 5.5326

JOB |

Energies

Energy Value Units
SCF Done: -980.095121084 Eh
Zero-point correction 0.203175 Eh
Thermal correction to Energy 0.219463 Eh
Thermal correction to Enthalpy 0.220407 Eh
Thermal correction to Gibbs Free Energy 0.159715 Eh
Sum of electronic and zero-point Energies -979.891946 Eh
Sum of electronic and thermal Energies -979.875658 Eh
Sum of electronic and thermal Enthalpies -979.874714 Eh
Sum of electronic and thermal Free Energies -979.935406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4178 0.0441 -1.2499 3.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2454 -112.1563 -100.1060 2.5162 3.0357 4.2123

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