GENERAL INFO

Title: 000206603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N4O4
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: -910.648196224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6138 -2.3509 -1.6624 2.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0545 -107.0888 -115.5220 -9.1746 12.9389 -5.0213

JOB |

Energies

Energy Value Units
SCF Done: -910.648140735 Eh
Zero-point correction 0.290822 Eh
Thermal correction to Energy 0.311291 Eh
Thermal correction to Enthalpy 0.312235 Eh
Thermal correction to Gibbs Free Energy 0.235091 Eh
Sum of electronic and zero-point Energies -910.357319 Eh
Sum of electronic and thermal Energies -910.336850 Eh
Sum of electronic and thermal Enthalpies -910.335906 Eh
Sum of electronic and thermal Free Energies -910.413050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6514 -1.5226 2.4338 2.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0802 -114.3786 -107.4000 12.7177 7.2288 6.1778

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