GENERAL INFO

Title: 000242939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O6
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: -1059.59480488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0766 -131.1610 -112.5205 3.7367 12.7426 -2.5070

JOB |

Energies

Energy Value Units
SCF Done: -1059.59485145 Eh
Zero-point correction 0.278278 Eh
Thermal correction to Energy 0.298525 Eh
Thermal correction to Enthalpy 0.299470 Eh
Thermal correction to Gibbs Free Energy 0.223595 Eh
Sum of electronic and zero-point Energies -1059.316573 Eh
Sum of electronic and thermal Energies -1059.296326 Eh
Sum of electronic and thermal Enthalpies -1059.295382 Eh
Sum of electronic and thermal Free Energies -1059.371257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4629 -131.4577 -111.8360 -4.9256 -10.8472 -1.1711

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