GENERAL INFO

Title: 000244886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148883
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: -910.573605711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4678 -1.8845 1.7586 3.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3306 -117.8775 -107.4574 -7.2646 27.2369 6.2801

JOB |

Energies

Energy Value Units
SCF Done: -910.573564140 Eh
Zero-point correction 0.286757 Eh
Thermal correction to Energy 0.307361 Eh
Thermal correction to Enthalpy 0.308305 Eh
Thermal correction to Gibbs Free Energy 0.234577 Eh
Sum of electronic and zero-point Energies -910.286807 Eh
Sum of electronic and thermal Energies -910.266203 Eh
Sum of electronic and thermal Enthalpies -910.265259 Eh
Sum of electronic and thermal Free Energies -910.338987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3669 2.6412 0.3951 3.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5553 -119.8794 -105.3141 -18.5777 -19.1064 1.1089

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