GENERAL INFO

Title: 000118665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 4 O 4
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: -910.659193396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -0.2779 0.0003 0.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4672 -123.3301 -113.3804 0.0552 -18.5303 -0.0227

JOB |

Energies

Energy Value Units
SCF Done: -910.659230072 Eh
Zero-point correction 0.289895 Eh
Thermal correction to Energy 0.310876 Eh
Thermal correction to Enthalpy 0.311820 Eh
Thermal correction to Gibbs Free Energy 0.235523 Eh
Sum of electronic and zero-point Energies -910.369335 Eh
Sum of electronic and thermal Energies -910.348354 Eh
Sum of electronic and thermal Enthalpies -910.347410 Eh
Sum of electronic and thermal Free Energies -910.423707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.2780 -0.0003 0.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6770 -123.2492 -112.1704 -0.0866 -19.3822 0.0452

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