GENERAL INFO

Title: 000296420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N4O3
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: -680.858184149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0842 1.0961 -1.2831 1.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4667 -78.3314 -82.8861 -1.5111 -1.4271 -3.3517

JOB |

Energies

Energy Value Units
SCF Done: -680.858056705 Eh
Zero-point correction 0.219055 Eh
Thermal correction to Energy 0.234603 Eh
Thermal correction to Enthalpy 0.235547 Eh
Thermal correction to Gibbs Free Energy 0.176893 Eh
Sum of electronic and zero-point Energies -680.639002 Eh
Sum of electronic and thermal Energies -680.623454 Eh
Sum of electronic and thermal Enthalpies -680.622510 Eh
Sum of electronic and thermal Free Energies -680.681164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1400 0.9278 1.4050 1.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5589 -79.0845 -82.6723 1.8125 -0.5340 3.6426

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