GENERAL INFO

Title: 000059678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 6 O 5
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: -1017.71996289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8228 6.2751 -0.0854 6.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0649 -113.8433 -118.2166 15.6900 -9.5992 16.1844

JOB |

Energies

Energy Value Units
SCF Done: -1017.71996406 Eh
Zero-point correction 0.268544 Eh
Thermal correction to Energy 0.289786 Eh
Thermal correction to Enthalpy 0.290730 Eh
Thermal correction to Gibbs Free Energy 0.215323 Eh
Sum of electronic and zero-point Energies -1017.451420 Eh
Sum of electronic and thermal Energies -1017.430178 Eh
Sum of electronic and thermal Enthalpies -1017.429234 Eh
Sum of electronic and thermal Free Energies -1017.504641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6571 6.3471 0.1059 6.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7572 -116.6014 -117.2949 15.5709 -8.2761 16.3986

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