GENERAL INFO

Title: 000133469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 6 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: -1021.24527753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7906 -0.2649 -0.7788 3.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7682 -124.5427 -116.1167 25.4407 4.4123 -17.8856

JOB |

Energies

Energy Value Units
SCF Done: -1021.24534055 Eh
Zero-point correction 0.323650 Eh
Thermal correction to Energy 0.347249 Eh
Thermal correction to Enthalpy 0.348193 Eh
Thermal correction to Gibbs Free Energy 0.265593 Eh
Sum of electronic and zero-point Energies -1020.921690 Eh
Sum of electronic and thermal Energies -1020.898092 Eh
Sum of electronic and thermal Enthalpies -1020.897148 Eh
Sum of electronic and thermal Free Energies -1020.979748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8241 -0.3682 -0.5306 3.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0050 -114.8784 -116.0948 28.4685 -8.3304 15.1173

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